2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile

C26H24ClFN4O2 — CID 118431064

IUPAC2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile
SMILESCc1c(Nc2ccc(C#N)c(Cl)c2)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn(C)c1=O
InChIInChI=1S/C26H24ClFN4O2/c1-16-24(30-21-8-5-19(14-29)23(27)13-21)22(15-31(2)25(16)33)26(34)32-11-9-18(10-12-32)17-3-6-20(28)7-4-17/h3-8,13,15,18,30H,9-12H2,1-2H3
InChIKeyNSSFHFKADZJZQI-UHFFFAOYSA-N
MW478.96 g/mol
LogP5.12
Rot. Bonds4

About 2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile

2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile (PubChem CID 118431064) has the molecular formula C26H24ClFN4O2 and a molecular weight of 478.96 g/mol. Its IUPAC name is 2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile
PubChem CID118431064
Molecular FormulaC26H24ClFN4O2
Molecular Weight478.96 g/mol
Exact Mass478.16
IUPAC Name2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile
SMILESCc1c(Nc2ccc(C#N)c(Cl)c2)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn(C)c1=O
InChIInChI=1S/C26H24ClFN4O2/c1-16-24(30-21-8-5-19(14-29)23(27)13-21)22(15-31(2)25(16)33)26(34)32-11-9-18(10-12-32)17-3-6-20(28)7-4-17/h3-8,13,15,18,30H,9-12H2,1-2H3
InChIKeyNSSFHFKADZJZQI-UHFFFAOYSA-N
XLogP5.12
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile (CID 118431064) is 2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile is Cc1c(Nc2ccc(C#N)c(Cl)c2)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn(C)c1=O.
What is the InChIKey of 2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile?
The InChIKey is NSSFHFKADZJZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O2/c1-16-24(30-21-8-5-19(14-29)23(27)13-21)22(15-31(2)25(16)33)26(34)32-11-9-18(10-12-32)17-3-6-20(28)7-4-17/h3-8,13,15,18,30H,9-12H2,1-2H3.
What are the key properties of 2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile?
2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile has a molecular weight of 478.96 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dimethyl-2-oxo-4-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 118431064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).