5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile

C26H31F3N2 — CID 154428269

IUPAC5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
SMILESCC(C)N(CCCC(C#N)(c1ccccc1C(F)(F)F)C1CCC1)Cc1ccccc1
InChIInChI=1S/C26H31F3N2/c1-20(2)31(18-21-10-4-3-5-11-21)17-9-16-25(19-30,22-12-8-13-22)23-14-6-7-15-24(23)26(27,28)29/h3-7,10-11,14-15,20,22H,8-9,12-13,16-18H2,1-2H3
InChIKeyXHRPWAWFELIBJU-UHFFFAOYSA-N
MW428.54 g/mol
LogP6.96
Rot. Bonds9

About 5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile

5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile (PubChem CID 154428269) has the molecular formula C26H31F3N2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile.

Molecular Properties

Compound Name5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
PubChem CID154428269
Molecular FormulaC26H31F3N2
Molecular Weight428.54 g/mol
Exact Mass428.24
IUPAC Name5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
SMILESCC(C)N(CCCC(C#N)(c1ccccc1C(F)(F)F)C1CCC1)Cc1ccccc1
InChIInChI=1S/C26H31F3N2/c1-20(2)31(18-21-10-4-3-5-11-21)17-9-16-25(19-30,22-12-8-13-22)23-14-6-7-15-24(23)26(27,28)29/h3-7,10-11,14-15,20,22H,8-9,12-13,16-18H2,1-2H3
InChIKeyXHRPWAWFELIBJU-UHFFFAOYSA-N
XLogP6.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 154428274
2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile
CID 154428253
5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 54293439
2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 21181405
5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopentylpentanenitrile
CID 21181444
5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
CID 21181361
2-cyclohexyl-2-(4-fluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]pentanenitrile
CID 154428250
5-[benzyl(propyl)amino]-2-(2-chlorophenyl)-2-cyclopropylpentanenitrile
CID 21181279
2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
CID 21180988
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile
CID 21181394
2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181190
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
CID 21181099

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile?
The IUPAC name of 5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile (CID 154428269) is 5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile.
What is the SMILES notation for 5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile?
The canonical SMILES for 5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile is CC(C)N(CCCC(C#N)(c1ccccc1C(F)(F)F)C1CCC1)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile?
The InChIKey is XHRPWAWFELIBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2/c1-20(2)31(18-21-10-4-3-5-11-21)17-9-16-25(19-30,22-12-8-13-22)23-14-6-7-15-24(23)26(27,28)29/h3-7,10-11,14-15,20,22H,8-9,12-13,16-18H2,1-2H3.
What are the key properties of 5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile?
5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile has a molecular weight of 428.54 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile is sourced from PubChem (CID 154428269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).