2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile

C29H31FN2 — CID 21180988

IUPAC2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
SMILESN#CC(CCCN(Cc1ccccc1)Cc1ccccc1)(c1ccc(F)cc1)C1CCC1
InChIInChI=1S/C29H31FN2/c30-28-17-15-27(16-18-28)29(23-31,26-13-7-14-26)19-8-20-32(21-24-9-3-1-4-10-24)22-25-11-5-2-6-12-25/h1-6,9-12,15-18,26H,7-8,13-14,19-22H2
InChIKeyVDRREACHOOLZSG-UHFFFAOYSA-N
MW426.58 g/mol
LogP6.87
Rot. Bonds10

About 2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile

2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile (PubChem CID 21180988) has the molecular formula C29H31FN2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile.

Molecular Properties

Compound Name2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
PubChem CID21180988
Molecular FormulaC29H31FN2
Molecular Weight426.58 g/mol
Exact Mass426.25
IUPAC Name2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
SMILESN#CC(CCCN(Cc1ccccc1)Cc1ccccc1)(c1ccc(F)cc1)C1CCC1
InChIInChI=1S/C29H31FN2/c30-28-17-15-27(16-18-28)29(23-31,26-13-7-14-26)19-8-20-32(21-24-9-3-1-4-10-24)22-25-11-5-2-6-12-25/h1-6,9-12,15-18,26H,7-8,13-14,19-22H2
InChIKeyVDRREACHOOLZSG-UHFFFAOYSA-N
XLogP6.87
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile
CID 21181745
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181655
5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181090
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile
CID 21181394
2-cyclohexyl-2-(4-fluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]pentanenitrile
CID 154428250
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
CID 21181099
5-[benzyl(methyl)amino]-2-cyclohexyl-2-(3,4-dibromophenyl)pentanenitrile
CID 21181037
2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181827
2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile
CID 154428253
2-cyclopentyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile
CID 23582575
5-[benzyl(methyl)amino]-2-cyclopropyl-2-(4-fluorophenyl)heptanenitrile
CID 21181243
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile?
The IUPAC name of 2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile (CID 21180988) is 2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile.
What is the SMILES notation for 2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile?
The canonical SMILES for 2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile is N#CC(CCCN(Cc1ccccc1)Cc1ccccc1)(c1ccc(F)cc1)C1CCC1.
What is the InChIKey of 2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile?
The InChIKey is VDRREACHOOLZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2/c30-28-17-15-27(16-18-28)29(23-31,26-13-7-14-26)19-8-20-32(21-24-9-3-1-4-10-24)22-25-11-5-2-6-12-25/h1-6,9-12,15-18,26H,7-8,13-14,19-22H2.
What are the key properties of 2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile?
2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile has a molecular weight of 426.58 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile is sourced from PubChem (CID 21180988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).