5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile

C25H30F2N2 — CID 21181655

IUPAC5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile
SMILESCCCN(CCCC(C#N)(c1ccc(F)c(F)c1)C1CCC1)Cc1ccccc1
InChIInChI=1S/C25H30F2N2/c1-2-15-29(18-20-8-4-3-5-9-20)16-7-14-25(19-28,21-10-6-11-21)22-12-13-23(26)24(27)17-22/h3-5,8-9,12-13,17,21H,2,6-7,10-11,14-16,18H2,1H3
InChIKeyUZHVMWKPDUESLH-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.22
Rot. Bonds10

About 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile

5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile (PubChem CID 21181655) 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-(3,4-difluorophenyl)pentanenitrile.

Molecular Properties

Compound Name5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile
PubChem CID21181655
Molecular FormulaC25H30F2N2
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile
SMILESCCCN(CCCC(C#N)(c1ccc(F)c(F)c1)C1CCC1)Cc1ccccc1
InChIInChI=1S/C25H30F2N2/c1-2-15-29(18-20-8-4-3-5-9-20)16-7-14-25(19-28,21-10-6-11-21)22-12-13-23(26)24(27)17-22/h3-5,8-9,12-13,17,21H,2,6-7,10-11,14-16,18H2,1H3
InChIKeyUZHVMWKPDUESLH-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(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181090
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile
CID 21181394
2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
CID 21180988
2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile
CID 21181745
2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
CID 21181836
5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile
CID 21181447
5-[benzyl(propyl)amino]-2-(2-chlorophenyl)-2-cyclopropylpentanenitrile
CID 21181279
5-[benzyl(methyl)amino]-2-cyclohexyl-2-(3,4-dibromophenyl)pentanenitrile
CID 21181037
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]pentanenitrile
CID 21181905
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
CID 21181099
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

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile?
The IUPAC name of 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile (CID 21181655) is 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile.
What is the SMILES notation for 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile?
The canonical SMILES for 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile is CCCN(CCCC(C#N)(c1ccc(F)c(F)c1)C1CCC1)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile?
The InChIKey is UZHVMWKPDUESLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2/c1-2-15-29(18-20-8-4-3-5-9-20)16-7-14-25(19-28,21-10-6-11-21)22-12-13-23(26)24(27)17-22/h3-5,8-9,12-13,17,21H,2,6-7,10-11,14-16,18H2,1H3.
What are the key properties of 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile?
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-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-(3,4-difluorophenyl)pentanenitrile is sourced from PubChem (CID 21181655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).