[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C22H24N4O — CID 96579588

IUPAC[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCCC[C@H]1CCc1ccccc1
InChIInChI=1S/C22H24N4O/c27-22(19-9-6-11-21(15-19)25-16-23-24-17-25)26-14-5-4-10-20(26)13-12-18-7-2-1-3-8-18/h1-3,6-9,11,15-17,20H,4-5,10,12-14H2/t20-/m0/s1
InChIKeyLMXWQPPKRAAXAD-FQEVSTJZSA-N
MW360.46 g/mol
LogP3.89
Rot. Bonds5

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

[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 96579588) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is [(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID96579588
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCCC[C@H]1CCc1ccccc1
InChIInChI=1S/C22H24N4O/c27-22(19-9-6-11-21(15-19)25-16-23-24-17-25)26-14-5-4-10-20(26)13-12-18-7-2-1-3-8-18/h1-3,6-9,11,15-17,20H,4-5,10,12-14H2/t20-/m0/s1
InChIKeyLMXWQPPKRAAXAD-FQEVSTJZSA-N
XLogP3.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110103587
[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 96576779
[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70729734
[3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55876771
[2-(2-phenylethyl)piperidin-1-yl]-pyridazin-3-ylmethanone
CID 70764538
3H-benzimidazol-5-yl-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 47066259
(2-chloroquinolin-6-yl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55923674
[2-(4-fluorophenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70775438
[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97120424
2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone
CID 124994913
2-[3-(2-propylpiperidine-1-carbonyl)phenyl]acetic acid
CID 136546901
5-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 136578028

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 96579588) is [(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is O=C(c1cccc(-n2cnnc2)c1)N1CCCC[C@H]1CCc1ccccc1.
What is the InChIKey of [(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is LMXWQPPKRAAXAD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4O/c27-22(19-9-6-11-21(15-19)25-16-23-24-17-25)26-14-5-4-10-20(26)13-12-18-7-2-1-3-8-18/h1-3,6-9,11,15-17,20H,4-5,10,12-14H2/t20-/m0/s1.
What are the key properties of [(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 360.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 96579588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).