2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile

C29H34F6N2 — CID 21181963

IUPAC2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
SMILESCCN(CCCC(C#N)(c1ccc(C(F)(F)F)c(C(F)(F)F)c1)C1CCCCC1)CCc1ccccc1
InChIInChI=1S/C29H34F6N2/c1-2-37(19-16-22-10-5-3-6-11-22)18-9-17-27(21-36,23-12-7-4-8-13-23)24-14-15-25(28(30,31)32)26(20-24)29(33,34)35/h3,5-6,10-11,14-15,20,23H,2,4,7-9,12-13,16-19H2,1H3
InChIKeyAPXDXYVBHDXILZ-UHFFFAOYSA-N
MW524.59 g/mol
LogP8.41
Rot. Bonds10

About 2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile

2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile (PubChem CID 21181963) has the molecular formula C29H34F6N2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile.

Molecular Properties

Compound Name2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
PubChem CID21181963
Molecular FormulaC29H34F6N2
Molecular Weight524.59 g/mol
Exact Mass524.26
IUPAC Name2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
SMILESCCN(CCCC(C#N)(c1ccc(C(F)(F)F)c(C(F)(F)F)c1)C1CCCCC1)CCc1ccccc1
InChIInChI=1S/C29H34F6N2/c1-2-37(19-16-22-10-5-3-6-11-22)18-9-17-27(21-36,23-12-7-4-8-13-23)24-14-15-25(28(30,31)32)26(20-24)29(33,34)35/h3,5-6,10-11,14-15,20,23H,2,4,7-9,12-13,16-19H2,1H3
InChIKeyAPXDXYVBHDXILZ-UHFFFAOYSA-N
XLogP8.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181190
2-(4-chlorophenyl)-2-cyclopropyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181334
5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181090
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]pentanenitrile
CID 21181905
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile
CID 21181114
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile
CID 21181340
2-cyclopentyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile
CID 23582575
2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile
CID 154428253
2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 154428274
2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 21181405
2-cyclohexyl-2-(4-fluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]pentanenitrile
CID 154428250
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181655

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile?
The IUPAC name of 2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile (CID 21181963) is 2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile.
What is the SMILES notation for 2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile?
The canonical SMILES for 2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile is CCN(CCCC(C#N)(c1ccc(C(F)(F)F)c(C(F)(F)F)c1)C1CCCCC1)CCc1ccccc1.
What is the InChIKey of 2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile?
The InChIKey is APXDXYVBHDXILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N2/c1-2-37(19-16-22-10-5-3-6-11-22)18-9-17-27(21-36,23-12-7-4-8-13-23)24-14-15-25(28(30,31)32)26(20-24)29(33,34)35/h3,5-6,10-11,14-15,20,23H,2,4,7-9,12-13,16-19H2,1H3.
What are the key properties of 2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile?
2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile has a molecular weight of 524.59 g/mol, XLogP of 8.41, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile is sourced from PubChem (CID 21181963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).