4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile

C24H20ClFN4O — CID 167581350

IUPAC4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2F)CCN(C(=O)c2ccccc2-c2ccncn2)CC1
InChIInChI=1S/C24H20ClFN4O/c25-18-6-5-17(21(26)13-18)14-24(15-27)8-11-30(12-9-24)23(31)20-4-2-1-3-19(20)22-7-10-28-16-29-22/h1-7,10,13,16H,8-9,11-12,14H2
InChIKeyIBXCDNJRCQWIJM-UHFFFAOYSA-N
MW434.90 g/mol
LogP4.92
Rot. Bonds4

About 4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile

4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile (PubChem CID 167581350) has the molecular formula C24H20ClFN4O and a molecular weight of 434.90 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
PubChem CID167581350
Molecular FormulaC24H20ClFN4O
Molecular Weight434.90 g/mol
Exact Mass434.13
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2F)CCN(C(=O)c2ccccc2-c2ccncn2)CC1
InChIInChI=1S/C24H20ClFN4O/c25-18-6-5-17(21(26)13-18)14-24(15-27)8-11-30(12-9-24)23(31)20-4-2-1-3-19(20)22-7-10-28-16-29-22/h1-7,10,13,16H,8-9,11-12,14H2
InChIKeyIBXCDNJRCQWIJM-UHFFFAOYSA-N
XLogP4.92
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile
CID 167672038
4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167559608
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
(4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone
CID 89491801
4-(cyclopropylmethyl)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155344075
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
CID 155343852
2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 114861522
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343860
4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 167560608
1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 155351143
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile
CID 155343895

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile (CID 167581350) is 4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile is N#CC1(Cc2ccc(Cl)cc2F)CCN(C(=O)c2ccccc2-c2ccncn2)CC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile?
The InChIKey is IBXCDNJRCQWIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O/c25-18-6-5-17(21(26)13-18)14-24(15-27)8-11-30(12-9-24)23(31)20-4-2-1-3-19(20)22-7-10-28-16-29-22/h1-7,10,13,16H,8-9,11-12,14H2.
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile?
4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile has a molecular weight of 434.90 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile is sourced from PubChem (CID 167581350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).