5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile

C25H30F2N2 — CID 21181090

IUPAC5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile
SMILESCCN(CCCC(C#N)(c1ccc(F)c(F)c1)C1CCCC1)Cc1ccccc1
InChIInChI=1S/C25H30F2N2/c1-2-29(18-20-9-4-3-5-10-20)16-8-15-25(19-28,21-11-6-7-12-21)22-13-14-23(26)24(27)17-22/h3-5,9-10,13-14,17,21H,2,6-8,11-12,15-16,18H2,1H3
InChIKeyWWQUIXGDEURQPN-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.22
Rot. Bonds9

About 5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile

5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile (PubChem CID 21181090) has the molecular formula C25H30F2N2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile.

Molecular Properties

Compound Name5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile
PubChem CID21181090
Molecular FormulaC25H30F2N2
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile
SMILESCCN(CCCC(C#N)(c1ccc(F)c(F)c1)C1CCCC1)Cc1ccccc1
InChIInChI=1S/C25H30F2N2/c1-2-29(18-20-9-4-3-5-10-20)16-8-15-25(19-28,21-11-6-7-12-21)22-13-14-23(26)24(27)17-22/h3-5,9-10,13-14,17,21H,2,6-8,11-12,15-16,18H2,1H3
InChIKeyWWQUIXGDEURQPN-UHFFFAOYSA-N
XLogP6.22
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181655
2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
CID 21180988
2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile
CID 21181745
2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181190
2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181963
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile
CID 21181394
2-(4-chlorophenyl)-2-cyclopropyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181334
5-[benzyl(methyl)amino]-2-cyclohexyl-2-(3,4-dibromophenyl)pentanenitrile
CID 21181037
2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
CID 21181836
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]pentanenitrile
CID 21181905
2-cyclopentyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile
CID 23582575
2-cyclohexyl-2-(4-fluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]pentanenitrile
CID 154428250

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile?
The IUPAC name of 5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile (CID 21181090) is 5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile.
What is the SMILES notation for 5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile?
The canonical SMILES for 5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile is CCN(CCCC(C#N)(c1ccc(F)c(F)c1)C1CCCC1)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile?
The InChIKey is WWQUIXGDEURQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2/c1-2-29(18-20-9-4-3-5-10-20)16-8-15-25(19-28,21-11-6-7-12-21)22-13-14-23(26)24(27)17-22/h3-5,9-10,13-14,17,21H,2,6-8,11-12,15-16,18H2,1H3.
What are the key properties of 5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile?
5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile has a molecular weight of 396.53 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile is sourced from PubChem (CID 21181090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).