5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile

C26H33FN2 — CID 21181099

IUPAC5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
SMILESCCCN(Cc1ccccc1)C(C)CCC(C#N)(c1ccc(F)cc1)C1CCC1
InChIInChI=1S/C26H33FN2/c1-3-18-29(19-22-8-5-4-6-9-22)21(2)16-17-26(20-28,23-10-7-11-23)24-12-14-25(27)15-13-24/h4-6,8-9,12-15,21,23H,3,7,10-11,16-19H2,1-2H3
InChIKeyWQPBXJXRCNLTFH-UHFFFAOYSA-N
MW392.56 g/mol
LogP6.47
Rot. Bonds10

About 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile

5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile (PubChem CID 21181099) has the molecular formula C26H33FN2 and a molecular weight of 392.56 g/mol. Its IUPAC name is 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile.

Molecular Properties

Compound Name5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
PubChem CID21181099
Molecular FormulaC26H33FN2
Molecular Weight392.56 g/mol
Exact Mass392.26
IUPAC Name5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
SMILESCCCN(Cc1ccccc1)C(C)CCC(C#N)(c1ccc(F)cc1)C1CCC1
InChIInChI=1S/C26H33FN2/c1-3-18-29(19-22-8-5-4-6-9-22)21(2)16-17-26(20-28,23-10-7-11-23)24-12-14-25(27)15-13-24/h4-6,8-9,12-15,21,23H,3,7,10-11,16-19H2,1-2H3
InChIKeyWQPBXJXRCNLTFH-UHFFFAOYSA-N
XLogP6.47
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 ≤ 56.47
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-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile
CID 21181044
2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
CID 21181710
2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile
CID 21181861
2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
CID 21180988
2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181810
2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181827
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-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181788
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181718
2-cyclohexyl-2-(4-fluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]pentanenitrile
CID 154428250

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile?
The IUPAC name of 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile (CID 21181099) is 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile.
What is the SMILES notation for 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile?
The canonical SMILES for 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile is CCCN(Cc1ccccc1)C(C)CCC(C#N)(c1ccc(F)cc1)C1CCC1.
What is the InChIKey of 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile?
The InChIKey is WQPBXJXRCNLTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2/c1-3-18-29(19-22-8-5-4-6-9-22)21(2)16-17-26(20-28,23-10-7-11-23)24-12-14-25(27)15-13-24/h4-6,8-9,12-15,21,23H,3,7,10-11,16-19H2,1-2H3.
What are the key properties of 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile?
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile has a molecular weight of 392.56 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile is sourced from PubChem (CID 21181099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).