5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile

C26H28F6N2 — CID 21181512

IUPAC5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile
SMILESCCC(CCC(C#N)(c1c(C(F)(F)F)cccc1C(F)(F)F)C1CC1)N(C)Cc1ccccc1
InChIInChI=1S/C26H28F6N2/c1-3-20(34(2)16-18-8-5-4-6-9-18)14-15-24(17-33,19-12-13-19)23-21(25(27,28)29)10-7-11-22(23)26(30,31)32/h4-11,19-20H,3,12-16H2,1-2H3
InChIKeyMEVOVPGUQDHZDP-UHFFFAOYSA-N
MW482.51 g/mol
LogP7.59
Rot. Bonds9

About 5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile

5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile (PubChem CID 21181512) has the molecular formula C26H28F6N2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile
PubChem CID21181512
Molecular FormulaC26H28F6N2
Molecular Weight482.51 g/mol
Exact Mass482.22
IUPAC Name5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile
SMILESCCC(CCC(C#N)(c1c(C(F)(F)F)cccc1C(F)(F)F)C1CC1)N(C)Cc1ccccc1
InChIInChI=1S/C26H28F6N2/c1-3-20(34(2)16-18-8-5-4-6-9-18)14-15-24(17-33,19-12-13-19)23-21(25(27,28)29)10-7-11-22(23)26(30,31)32/h4-11,19-20H,3,12-16H2,1-2H3
InChIKeyMEVOVPGUQDHZDP-UHFFFAOYSA-N
XLogP7.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile 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-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
CID 21181361
5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile
CID 21181805
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile
CID 21181340
5-[benzyl(methyl)amino]-2-cyclopropyl-2-(4-fluorophenyl)heptanenitrile
CID 21181243
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile
CID 21181114
5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile
CID 154428299
5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopentylpentanenitrile
CID 21181444
5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile
CID 21181544
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181502
2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile
CID 154428308
5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile
CID 21181374
2-cyclopentyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181788

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile (CID 21181512) is 5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile is CCC(CCC(C#N)(c1c(C(F)(F)F)cccc1C(F)(F)F)C1CC1)N(C)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile?
The InChIKey is MEVOVPGUQDHZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N2/c1-3-20(34(2)16-18-8-5-4-6-9-18)14-15-24(17-33,19-12-13-19)23-21(25(27,28)29)10-7-11-22(23)26(30,31)32/h4-11,19-20H,3,12-16H2,1-2H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile?
5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile has a molecular weight of 482.51 g/mol, XLogP of 7.59, 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-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile is sourced from PubChem (CID 21181512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).