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N-[6-Amino-4-(2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

ChemSpider ID: 11559266
Molecular Formula: C₂₅H₂₃F₆N₃O
Monoisotopic mass: 495.17453 Da
Systematic name

N-[6-Amino-4-(2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
SMILES and InChIs

SMILES:

Nc2cc(c1ccccc1C)c(cn2)N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F Copied

Std. InChI:

InChI=1S/C25H23F6N3O/c1-14-7-5-6-8-18(14)19-12-21(32)33-13-20(19)34(4)22(35)23(2,3)15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h5-13H,1-4H3,(H2,32,33) Copied

Std. InChIKey:

DYXGCFCUGZADFP-UHFFFAOYSA-N Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	5.541	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.17	ACD/LogD (pH 7.4):	5.53
ACD/BCF (pH 5.5):	4034.02	ACD/BCF (pH 7.4):	9419.93
ACD/KOC (pH 5.5):	10369.92	ACD/KOC (pH 7.4):	24215.01
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	4	Polar Surface Area:	59.22 Å²
Index of Refraction:	1.546	Molar Refractivity:	120.258 cm³
Molar Volume:	379.708 cm³	Polarizability:	47.674 10^-24cm³
Surface Tension:	38.0620002746582 dyne/cm	Density:	1.305 g/cm³
Flash Point:	271.72 °C	Enthalpy of Vaporization:	79.985 kJ/mol
Boiling Point:	525.677 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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