2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile

C27H34F2N2 — CID 21181813

IUPAC2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
SMILESCCN(CCc1ccccc1)C(C)CCC(C#N)(c1c(F)cccc1F)C1CCCC1
InChIInChI=1S/C27H34F2N2/c1-3-31(19-17-22-10-5-4-6-11-22)21(2)16-18-27(20-30,23-12-7-8-13-23)26-24(28)14-9-15-25(26)29/h4-6,9-11,14-15,21,23H,3,7-8,12-13,16-19H2,1-2H3
InChIKeyPXRFRQSPVHSCOS-UHFFFAOYSA-N
MW424.58 g/mol
LogP6.65
Rot. Bonds10

About 2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile

2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile (PubChem CID 21181813) has the molecular formula C27H34F2N2 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile.

Molecular Properties

Compound Name2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
PubChem CID21181813
Molecular FormulaC27H34F2N2
Molecular Weight424.58 g/mol
Exact Mass424.27
IUPAC Name2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
SMILESCCN(CCc1ccccc1)C(C)CCC(C#N)(c1c(F)cccc1F)C1CCCC1
InChIInChI=1S/C27H34F2N2/c1-3-31(19-17-22-10-5-4-6-11-22)21(2)16-18-27(20-30,23-12-7-8-13-23)26-24(28)14-9-15-25(26)29/h4-6,9-11,14-15,21,23H,3,7-8,12-13,16-19H2,1-2H3
InChIKeyPXRFRQSPVHSCOS-UHFFFAOYSA-N
XLogP6.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181810
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199
2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181673
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181718
5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile
CID 154428300
2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile
CID 154428308
2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
CID 21181710
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
CID 21181150
2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181146
2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
CID 21181836
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181502
5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile
CID 154428299

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile?
The IUPAC name of 2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile (CID 21181813) is 2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile.
What is the SMILES notation for 2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile?
The canonical SMILES for 2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile is CCN(CCc1ccccc1)C(C)CCC(C#N)(c1c(F)cccc1F)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile?
The InChIKey is PXRFRQSPVHSCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2/c1-3-31(19-17-22-10-5-4-6-11-22)21(2)16-18-27(20-30,23-12-7-8-13-23)26-24(28)14-9-15-25(26)29/h4-6,9-11,14-15,21,23H,3,7-8,12-13,16-19H2,1-2H3.
What are the key properties of 2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile?
2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile has a molecular weight of 424.58 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile is sourced from PubChem (CID 21181813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).