1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

C27H25FN4S — CID 155351143

IUPAC1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2)CCN(C(=S)c2cc(C3CC3)ccc2-c2ccncn2)CC1
InChIInChI=1S/C27H25FN4S/c28-22-6-1-19(2-7-22)16-27(17-29)10-13-32(14-11-27)26(33)24-15-21(20-3-4-20)5-8-23(24)25-9-12-30-18-31-25/h1-2,5-9,12,15,18,20H,3-4,10-11,13-14,16H2
InChIKeyQAOTWUCKLAKMLR-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.68
Rot. Bonds5

About 1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 155351143) has the molecular formula C27H25FN4S and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID155351143
Molecular FormulaC27H25FN4S
Molecular Weight456.59 g/mol
Exact Mass456.18
IUPAC Name1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2)CCN(C(=S)c2cc(C3CC3)ccc2-c2ccncn2)CC1
InChIInChI=1S/C27H25FN4S/c28-22-6-1-19(2-7-22)16-27(17-29)10-13-32(14-11-27)26(33)24-15-21(20-3-4-20)5-8-23(24)25-9-12-30-18-31-25/h1-2,5-9,12,15,18,20H,3-4,10-11,13-14,16H2
InChIKeyQAOTWUCKLAKMLR-UHFFFAOYSA-N
XLogP5.68
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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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
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
5-cyclopropyl-2-pyrimidin-4-ylbenzoic acid
CID 155343930
(3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile
CID 155731295
4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167581350
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042
(4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone
CID 89491801
4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile
CID 155731303
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
CID 155343852
1-[2-[4-chloro-2-(2-cyanoacetyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 11518121
4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167559608
1-[2-[4-chloro-2-(2-isocyanoacetyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 58678118

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 155351143) is 1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is N#CC1(Cc2ccc(F)cc2)CCN(C(=S)c2cc(C3CC3)ccc2-c2ccncn2)CC1.
What is the InChIKey of 1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is QAOTWUCKLAKMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4S/c28-22-6-1-19(2-7-22)16-27(17-29)10-13-32(14-11-27)26(33)24-15-21(20-3-4-20)5-8-23(24)25-9-12-30-18-31-25/h1-2,5-9,12,15,18,20H,3-4,10-11,13-14,16H2.
What are the key properties of 1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 456.59 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 155351143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).