[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C21H22N4O2 — CID 97120424

IUPAC[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCOc1ccc([C@H]2CCCCN2C(=O)c2cccc(-n3cnnc3)c2)cc1
InChIInChI=1S/C21H22N4O2/c1-27-19-10-8-16(9-11-19)20-7-2-3-12-25(20)21(26)17-5-4-6-18(13-17)24-14-22-23-15-24/h4-6,8-11,13-15,20H,2-3,7,12H2,1H3/t20-/m1/s1
InChIKeyJWJNZOOOKJIUPU-HXUWFJFHSA-N
MW362.43 g/mol
LogP3.64
Rot. Bonds4

About [(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 97120424) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID97120424
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCOc1ccc([C@H]2CCCCN2C(=O)c2cccc(-n3cnnc3)c2)cc1
InChIInChI=1S/C21H22N4O2/c1-27-19-10-8-16(9-11-19)20-7-2-3-12-25(20)21(26)17-5-4-6-18(13-17)24-14-22-23-15-24/h4-6,8-11,13-15,20H,2-3,7,12H2,1H3/t20-/m1/s1
InChIKeyJWJNZOOOKJIUPU-HXUWFJFHSA-N
XLogP3.64
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluorophenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70775438
[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 95121040
[2-(4-fluorophenyl)azetidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72928211
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 41296431
N-[3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 51152058
[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110103842
[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97138582
3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 46421177
3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 26666637
[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 125018773
1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone
CID 124987398

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 97120424) is [(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is COc1ccc([C@H]2CCCCN2C(=O)c2cccc(-n3cnnc3)c2)cc1.
What is the InChIKey of [(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is JWJNZOOOKJIUPU-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-27-19-10-8-16(9-11-19)20-7-2-3-12-25(20)21(26)17-5-4-6-18(13-17)24-14-22-23-15-24/h4-6,8-11,13-15,20H,2-3,7,12H2,1H3/t20-/m1/s1.
What are the key properties of [(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 362.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 97120424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).