5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile

C25H30F2N2 — CID 21181394

IUPAC5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile
SMILESCCCN(CCCC(C#N)(c1c(F)cccc1F)C1CCC1)Cc1ccccc1
InChIInChI=1S/C25H30F2N2/c1-2-16-29(18-20-9-4-3-5-10-20)17-8-15-25(19-28,21-11-6-12-21)24-22(26)13-7-14-23(24)27/h3-5,7,9-10,13-14,21H,2,6,8,11-12,15-18H2,1H3
InChIKeyBXEIIDKJKFSKHQ-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.22
Rot. Bonds10

About 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile

5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile (PubChem CID 21181394) has the molecular formula C25H30F2N2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile.

Molecular Properties

Compound Name5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile
PubChem CID21181394
Molecular FormulaC25H30F2N2
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile
SMILESCCCN(CCCC(C#N)(c1c(F)cccc1F)C1CCC1)Cc1ccccc1
InChIInChI=1S/C25H30F2N2/c1-2-16-29(18-20-9-4-3-5-10-20)17-8-15-25(19-28,21-11-6-12-21)24-22(26)13-7-14-23(24)27/h3-5,7,9-10,13-14,21H,2,6,8,11-12,15-18H2,1H3
InChIKeyBXEIIDKJKFSKHQ-UHFFFAOYSA-N
XLogP6.22
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
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
5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile
CID 21181447
2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
CID 21180988
2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181810
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]pentanenitrile
CID 21181905
5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181090
5-[benzyl(propyl)amino]-2-(2-chlorophenyl)-2-cyclopropylpentanenitrile
CID 21181279
5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile
CID 154428300
2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile
CID 21181745
2-cyclopropyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]pentanenitrile
CID 21181931
5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile
CID 21181796
5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopentylpentanenitrile
CID 21181444

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile?
The IUPAC name of 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile (CID 21181394) is 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile.
What is the SMILES notation for 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile?
The canonical SMILES for 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile is CCCN(CCCC(C#N)(c1c(F)cccc1F)C1CCC1)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile?
The InChIKey is BXEIIDKJKFSKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2/c1-2-16-29(18-20-9-4-3-5-10-20)17-8-15-25(19-28,21-11-6-12-21)24-22(26)13-7-14-23(24)27/h3-5,7,9-10,13-14,21H,2,6,8,11-12,15-18H2,1H3.
What are the key properties of 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile?
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile has a molecular weight of 396.53 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile is sourced from PubChem (CID 21181394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).