5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile

C29H34F6N2 — CID 21181114

IUPAC5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile
SMILESCCC(CCC(C#N)(c1ccc(C(F)(F)F)c(C(F)(F)F)c1)C1CCCCC1)N(C)Cc1ccccc1
InChIInChI=1S/C29H34F6N2/c1-3-24(37(2)19-21-10-6-4-7-11-21)16-17-27(20-36,22-12-8-5-9-13-22)23-14-15-25(28(30,31)32)26(18-23)29(33,34)35/h4,6-7,10-11,14-15,18,22,24H,3,5,8-9,12-13,16-17,19H2,1-2H3
InChIKeyBBVDCCXHKDTDRE-UHFFFAOYSA-N
MW524.59 g/mol
LogP8.76
Rot. Bonds9

About 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile

5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile (PubChem CID 21181114) has the molecular formula C29H34F6N2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile
PubChem CID21181114
Molecular FormulaC29H34F6N2
Molecular Weight524.59 g/mol
Exact Mass524.26
IUPAC Name5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile
SMILESCCC(CCC(C#N)(c1ccc(C(F)(F)F)c(C(F)(F)F)c1)C1CCCCC1)N(C)Cc1ccccc1
InChIInChI=1S/C29H34F6N2/c1-3-24(37(2)19-21-10-6-4-7-11-21)16-17-27(20-36,22-12-8-5-9-13-22)23-14-15-25(28(30,31)32)26(18-23)29(33,34)35/h4,6-7,10-11,14-15,18,22,24H,3,5,8-9,12-13,16-17,19H2,1-2H3
InChIKeyBBVDCCXHKDTDRE-UHFFFAOYSA-N
XLogP8.76
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile
CID 21181340
5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
CID 21181361
5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile
CID 21181512
5-[benzyl(methyl)amino]-2-cyclopropyl-2-(4-fluorophenyl)heptanenitrile
CID 21181243
5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile
CID 21181805
2-cyclopentyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181788
2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181963
2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181190
2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181827
5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile
CID 21181374
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181502
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
CID 21181150

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile (CID 21181114) is 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile is CCC(CCC(C#N)(c1ccc(C(F)(F)F)c(C(F)(F)F)c1)C1CCCCC1)N(C)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile?
The InChIKey is BBVDCCXHKDTDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N2/c1-3-24(37(2)19-21-10-6-4-7-11-21)16-17-27(20-36,22-12-8-5-9-13-22)23-14-15-25(28(30,31)32)26(18-23)29(33,34)35/h4,6-7,10-11,14-15,18,22,24H,3,5,8-9,12-13,16-17,19H2,1-2H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile?
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile has a molecular weight of 524.59 g/mol, XLogP of 8.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile is sourced from PubChem (CID 21181114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).