2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile

C26H33FN2 — CID 21181827

IUPAC2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
SMILESCCC(CCC(C#N)(c1ccc(F)cc1)C1CCC1)N(C)CCc1ccccc1
InChIInChI=1S/C26H33FN2/c1-3-25(29(2)19-17-21-8-5-4-6-9-21)16-18-26(20-28,22-10-7-11-22)23-12-14-24(27)15-13-23/h4-6,8-9,12-15,22,25H,3,7,10-11,16-19H2,1-2H3
InChIKeyHNELBTVHGCDPCA-UHFFFAOYSA-N
MW392.56 g/mol
LogP6.12
Rot. Bonds10

About 2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile

2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile (PubChem CID 21181827) has the molecular formula C26H33FN2 and a molecular weight of 392.56 g/mol. Its IUPAC name is 2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile.

Molecular Properties

Compound Name2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
PubChem CID21181827
Molecular FormulaC26H33FN2
Molecular Weight392.56 g/mol
Exact Mass392.26
IUPAC Name2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
SMILESCCC(CCC(C#N)(c1ccc(F)cc1)C1CCC1)N(C)CCc1ccccc1
InChIInChI=1S/C26H33FN2/c1-3-25(29(2)19-17-21-8-5-4-6-9-21)16-18-26(20-28,22-10-7-11-22)23-12-14-24(27)15-13-23/h4-6,8-9,12-15,22,25H,3,7,10-11,16-19H2,1-2H3
InChIKeyHNELBTVHGCDPCA-UHFFFAOYSA-N
XLogP6.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 56.12
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-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
CID 21181150
5-[benzyl(methyl)amino]-2-cyclopropyl-2-(4-fluorophenyl)heptanenitrile
CID 21181243
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181502
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199
2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
CID 21181836
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
CID 21181099
2-cyclohexyl-2-(4-fluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]pentanenitrile
CID 154428250
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile
CID 21181340
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile
CID 21181114
2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile
CID 21181571
2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
CID 21180988

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile?
The IUPAC name of 2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile (CID 21181827) is 2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile.
What is the SMILES notation for 2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile?
The canonical SMILES for 2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile is CCC(CCC(C#N)(c1ccc(F)cc1)C1CCC1)N(C)CCc1ccccc1.
What is the InChIKey of 2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile?
The InChIKey is HNELBTVHGCDPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2/c1-3-25(29(2)19-17-21-8-5-4-6-9-21)16-18-26(20-28,22-10-7-11-22)23-12-14-24(27)15-13-23/h4-6,8-9,12-15,22,25H,3,7,10-11,16-19H2,1-2H3.
What are the key properties of 2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile?
2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile has a molecular weight of 392.56 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile is sourced from PubChem (CID 21181827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).