2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile

C26H25FN2 — CID 164685876

IUPAC2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile
SMILESCc1c(-c2ccccc2)c(C)c(N2CCCCC2)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C26H25FN2/c1-18-24(20-9-5-3-6-10-20)19(2)26(29-15-7-4-8-16-29)23(17-28)25(18)21-11-13-22(27)14-12-21/h3,5-6,9-14H,4,7-8,15-16H2,1-2H3
InChIKeyDPPRZQRNRKDJCG-UHFFFAOYSA-N
MW384.50 g/mol
LogP6.64
Rot. Bonds3

About 2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile

2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile (PubChem CID 164685876) has the molecular formula C26H25FN2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile
PubChem CID164685876
Molecular FormulaC26H25FN2
Molecular Weight384.50 g/mol
Exact Mass384.20
IUPAC Name2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile
SMILESCc1c(-c2ccccc2)c(C)c(N2CCCCC2)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C26H25FN2/c1-18-24(20-9-5-3-6-10-20)19(2)26(29-15-7-4-8-16-29)23(17-28)25(18)21-11-13-22(27)14-12-21/h3,5-6,9-14H,4,7-8,15-16H2,1-2H3
InChIKeyDPPRZQRNRKDJCG-UHFFFAOYSA-N
XLogP6.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[2-(Dimethylamino)ethyl-methylamino]-2-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
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4-[2-(Dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile?
The IUPAC name of 2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile (CID 164685876) is 2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile is Cc1c(-c2ccccc2)c(C)c(N2CCCCC2)c(C#N)c1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile?
The InChIKey is DPPRZQRNRKDJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2/c1-18-24(20-9-5-3-6-10-20)19(2)26(29-15-7-4-8-16-29)23(17-28)25(18)21-11-13-22(27)14-12-21/h3,5-6,9-14H,4,7-8,15-16H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile?
2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile has a molecular weight of 384.50 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3,5-dimethyl-4-phenyl-6-piperidin-1-ylbenzonitrile is sourced from PubChem (CID 164685876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).