4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile

C26H25FN4O — CID 167559608

IUPAC4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
SMILESCC[C@@H](c1ccc(F)cc1)C1(C#N)CCN(C(=O)c2ccccc2-c2ccncn2)CC1
InChIInChI=1S/C26H25FN4O/c1-2-23(19-7-9-20(27)10-8-19)26(17-28)12-15-31(16-13-26)25(32)22-6-4-3-5-21(22)24-11-14-29-18-30-24/h3-11,14,18,23H,2,12-13,15-16H2,1H3/t23-/m0/s1
InChIKeyVOJINAQJVNARRU-QHCPKHFHSA-N
MW428.51 g/mol
LogP5.22
Rot. Bonds5

About 4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile

4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile (PubChem CID 167559608) has the molecular formula C26H25FN4O and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
PubChem CID167559608
Molecular FormulaC26H25FN4O
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC Name4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
SMILESCC[C@@H](c1ccc(F)cc1)C1(C#N)CCN(C(=O)c2ccccc2-c2ccncn2)CC1
InChIInChI=1S/C26H25FN4O/c1-2-23(19-7-9-20(27)10-8-19)26(17-28)12-15-31(16-13-26)25(32)22-6-4-3-5-21(22)24-11-14-29-18-30-24/h3-11,14,18,23H,2,12-13,15-16H2,1H3/t23-/m0/s1
InChIKeyVOJINAQJVNARRU-QHCPKHFHSA-N
XLogP5.22
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite
CID 167691876
4-[1-(3,5-difluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343826
4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167581350
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile
CID 155343895
(4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone
CID 89491801
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
[4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 155731400
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-(cyclopropylmethyl)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155344075
4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343890
[2-(4-fluorophenyl)phenyl]-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 99994862
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile (CID 167559608) is 4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile is CC[C@@H](c1ccc(F)cc1)C1(C#N)CCN(C(=O)c2ccccc2-c2ccncn2)CC1.
What is the InChIKey of 4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile?
The InChIKey is VOJINAQJVNARRU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25FN4O/c1-2-23(19-7-9-20(27)10-8-19)26(17-28)12-15-31(16-13-26)25(32)22-6-4-3-5-21(22)24-11-14-29-18-30-24/h3-11,14,18,23H,2,12-13,15-16H2,1H3/t23-/m0/s1.
What are the key properties of 4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile?
4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile has a molecular weight of 428.51 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile is sourced from PubChem (CID 167559608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).