2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile

C28H37FN2 — CID 21181150

IUPAC2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
SMILESCCC(CCC(C#N)(c1ccc(F)cc1)C1CCCC1)N(CC)CCc1ccccc1
InChIInChI=1S/C28H37FN2/c1-3-27(31(4-2)21-19-23-10-6-5-7-11-23)18-20-28(22-30,24-12-8-9-13-24)25-14-16-26(29)17-15-25/h5-7,10-11,14-17,24,27H,3-4,8-9,12-13,18-21H2,1-2H3
InChIKeyFRTWVUJKUMQMGQ-UHFFFAOYSA-N
MW420.62 g/mol
LogP6.90
Rot. Bonds11

About 2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile

2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile (PubChem CID 21181150) has the molecular formula C28H37FN2 and a molecular weight of 420.62 g/mol. Its IUPAC name is 2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile.

Molecular Properties

Compound Name2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
PubChem CID21181150
Molecular FormulaC28H37FN2
Molecular Weight420.62 g/mol
Exact Mass420.29
IUPAC Name2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
SMILESCCC(CCC(C#N)(c1ccc(F)cc1)C1CCCC1)N(CC)CCc1ccccc1
InChIInChI=1S/C28H37FN2/c1-3-27(31(4-2)21-19-23-10-6-5-7-11-23)18-20-28(22-30,24-12-8-9-13-24)25-14-16-26(29)17-15-25/h5-7,10-11,14-17,24,27H,3-4,8-9,12-13,18-21H2,1-2H3
InChIKeyFRTWVUJKUMQMGQ-UHFFFAOYSA-N
XLogP6.90
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199
2-cyclopentyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181788
2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
CID 21181836
2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181827
2-cyclohexyl-2-(4-fluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]pentanenitrile
CID 154428250
2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile
CID 21181571
2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181673
5-[benzyl(methyl)amino]-2-cyclopropyl-2-(4-fluorophenyl)heptanenitrile
CID 21181243
2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
CID 21181710
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
CID 21181099
2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181813
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181502

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile?
The IUPAC name of 2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile (CID 21181150) is 2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile.
What is the SMILES notation for 2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile?
The canonical SMILES for 2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile is CCC(CCC(C#N)(c1ccc(F)cc1)C1CCCC1)N(CC)CCc1ccccc1.
What is the InChIKey of 2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile?
The InChIKey is FRTWVUJKUMQMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2/c1-3-27(31(4-2)21-19-23-10-6-5-7-11-23)18-20-28(22-30,24-12-8-9-13-24)25-14-16-26(29)17-15-25/h5-7,10-11,14-17,24,27H,3-4,8-9,12-13,18-21H2,1-2H3.
What are the key properties of 2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile?
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile has a molecular weight of 420.62 g/mol, XLogP of 6.90, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile is sourced from PubChem (CID 21181150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).