2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile

C27H35FN2 — CID 21181502

IUPAC2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
SMILESCCC(CCC(C#N)(c1ccccc1F)C1CCCC1)N(C)CCc1ccccc1
InChIInChI=1S/C27H35FN2/c1-3-24(30(2)20-18-22-11-5-4-6-12-22)17-19-27(21-29,23-13-7-8-14-23)25-15-9-10-16-26(25)28/h4-6,9-12,15-16,23-24H,3,7-8,13-14,17-20H2,1-2H3
InChIKeyYABCRHWCMUSVFX-UHFFFAOYSA-N
MW406.59 g/mol
LogP6.51
Rot. Bonds10

About 2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile

2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile (PubChem CID 21181502) has the molecular formula C27H35FN2 and a molecular weight of 406.59 g/mol. Its IUPAC name is 2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile.

Molecular Properties

Compound Name2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
PubChem CID21181502
Molecular FormulaC27H35FN2
Molecular Weight406.59 g/mol
Exact Mass406.28
IUPAC Name2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
SMILESCCC(CCC(C#N)(c1ccccc1F)C1CCCC1)N(C)CCc1ccccc1
InChIInChI=1S/C27H35FN2/c1-3-24(30(2)20-18-22-11-5-4-6-12-22)17-19-27(21-29,23-13-7-8-14-23)25-15-9-10-16-26(25)28/h4-6,9-12,15-16,23-24H,3,7-8,13-14,17-20H2,1-2H3
InChIKeyYABCRHWCMUSVFX-UHFFFAOYSA-N
XLogP6.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopentyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181788
2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181827
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181718
5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
CID 21181361
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]pentanenitrile
CID 21181905
2-cyclopropyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]pentanenitrile
CID 21181308
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
CID 21181150
2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile
CID 154428308
2-cyclopropyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]pentanenitrile
CID 21181931
2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
CID 21181836
2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181813
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile
CID 21181340

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile?
The IUPAC name of 2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile (CID 21181502) is 2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile.
What is the SMILES notation for 2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile?
The canonical SMILES for 2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile is CCC(CCC(C#N)(c1ccccc1F)C1CCCC1)N(C)CCc1ccccc1.
What is the InChIKey of 2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile?
The InChIKey is YABCRHWCMUSVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2/c1-3-24(30(2)20-18-22-11-5-4-6-12-22)17-19-27(21-29,23-13-7-8-14-23)25-15-9-10-16-26(25)28/h4-6,9-12,15-16,23-24H,3,7-8,13-14,17-20H2,1-2H3.
What are the key properties of 2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile?
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile has a molecular weight of 406.59 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile is sourced from PubChem (CID 21181502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).