5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile

C27H34F2N2 — CID 154428300

IUPAC5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile
SMILESCC(C)N(Cc1ccccc1)C(C)CCC(C#N)(c1c(F)cccc1F)C1CCCC1
InChIInChI=1S/C27H34F2N2/c1-20(2)31(18-22-10-5-4-6-11-22)21(3)16-17-27(19-30,23-12-7-8-13-23)26-24(28)14-9-15-25(26)29/h4-6,9-11,14-15,20-21,23H,7-8,12-13,16-18H2,1-3H3
InChIKeyJCUKMJKAWYZKEJ-UHFFFAOYSA-N
MW424.58 g/mol
LogP7.00
Rot. Bonds9

About 5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile

5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile (PubChem CID 154428300) has the molecular formula C27H34F2N2 and a molecular weight of 424.58 g/mol. Its IUPAC name is 5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile.

Molecular Properties

Compound Name5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile
PubChem CID154428300
Molecular FormulaC27H34F2N2
Molecular Weight424.58 g/mol
Exact Mass424.27
IUPAC Name5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile
SMILESCC(C)N(Cc1ccccc1)C(C)CCC(C#N)(c1c(F)cccc1F)C1CCCC1
InChIInChI=1S/C27H34F2N2/c1-20(2)31(18-22-10-5-4-6-11-22)21(3)16-17-27(19-30,23-12-7-8-13-23)26-24(28)14-9-15-25(26)29/h4-6,9-11,14-15,20-21,23H,7-8,12-13,16-18H2,1-3H3
InChIKeyJCUKMJKAWYZKEJ-UHFFFAOYSA-N
XLogP7.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile
CID 154428299
2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181813
2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile
CID 154428308
2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181810
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile
CID 21181394
5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile
CID 21181544
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181718
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
CID 21181099
5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile
CID 21181374
2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile
CID 21181044
5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile
CID 21181805
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile?
The IUPAC name of 5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile (CID 154428300) is 5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile.
What is the SMILES notation for 5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile?
The canonical SMILES for 5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile is CC(C)N(Cc1ccccc1)C(C)CCC(C#N)(c1c(F)cccc1F)C1CCCC1.
What is the InChIKey of 5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile?
The InChIKey is JCUKMJKAWYZKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2/c1-20(2)31(18-22-10-5-4-6-11-22)21(3)16-17-27(19-30,23-12-7-8-13-23)26-24(28)14-9-15-25(26)29/h4-6,9-11,14-15,20-21,23H,7-8,12-13,16-18H2,1-3H3.
What are the key properties of 5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile?
5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile has a molecular weight of 424.58 g/mol, XLogP of 7.00, 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-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile is sourced from PubChem (CID 154428300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).