[(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone

C21H20ClFN4O — CID 25306511

IUPAC[(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2)nn1)N1CCC[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20ClFN4O/c22-18-7-5-16(6-8-18)17-2-1-11-26(13-17)21(28)20-14-27(25-24-20)12-15-3-9-19(23)10-4-15/h3-10,14,17H,1-2,11-13H2/t17-/m0/s1
InChIKeyNHBMUGYYTSVMGY-KRWDZBQOSA-N
MW398.87 g/mol
LogP4.14
Rot. Bonds4

About [(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone

[(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone (PubChem CID 25306511) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is [(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
PubChem CID25306511
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name[(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2)nn1)N1CCC[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20ClFN4O/c22-18-7-5-16(6-8-18)17-2-1-11-26(13-17)21(28)20-14-27(25-24-20)12-15-3-9-19(23)10-4-15/h3-10,14,17H,1-2,11-13H2/t17-/m0/s1
InChIKeyNHBMUGYYTSVMGY-KRWDZBQOSA-N
XLogP4.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 42288735
[1-(2-aminoethyl)triazol-4-yl]-[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 95402752
(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
CID 99979735
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone
CID 25479906
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-difluorophenyl)methanone
CID 121146583
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25279493
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 25294819
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 25294824
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25478583
[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45176404

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
The IUPAC name of [(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone (CID 25306511) is [(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone.
What is the SMILES notation for [(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
The canonical SMILES for [(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone is O=C(c1cn(Cc2ccc(F)cc2)nn1)N1CCC[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of [(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
The InChIKey is NHBMUGYYTSVMGY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c22-18-7-5-16(6-8-18)17-2-1-11-26(13-17)21(28)20-14-27(25-24-20)12-15-3-9-19(23)10-4-15/h3-10,14,17H,1-2,11-13H2/t17-/m0/s1.
What are the key properties of [(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
[(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone has a molecular weight of 398.87 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone is sourced from PubChem (CID 25306511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).