[(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone

C25H23N5O — CID 122172789

IUPAC[(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone
SMILESO=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(-c2ccc(-c3cccnc3)cc2)n1
InChIInChI=1S/C25H23N5O/c31-25(29-16-5-4-10-23(29)20-7-2-1-3-8-20)30-18-27-24(28-30)21-13-11-19(12-14-21)22-9-6-15-26-17-22/h1-3,6-9,11-15,17-18,23H,4-5,10,16H2/t23-/m1/s1
InChIKeyDYSOOVPRPBQAIC-HSZRJFAPSA-N
MW409.49 g/mol
LogP5.20
Rot. Bonds3

About [(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone

[(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone (PubChem CID 122172789) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is [(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone
PubChem CID122172789
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name[(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone
SMILESO=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(-c2ccc(-c3cccnc3)cc2)n1
InChIInChI=1S/C25H23N5O/c31-25(29-16-5-4-10-23(29)20-7-2-1-3-8-20)30-18-27-24(28-30)21-13-11-19(12-14-21)22-9-6-15-26-17-22/h1-3,6-9,11-15,17-18,23H,4-5,10,16H2/t23-/m1/s1
InChIKeyDYSOOVPRPBQAIC-HSZRJFAPSA-N
XLogP5.20
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of [(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone (CID 122172789) is [(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for [(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for [(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone is O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(-c2ccc(-c3cccnc3)cc2)n1.
What is the InChIKey of [(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone?
The InChIKey is DYSOOVPRPBQAIC-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23N5O/c31-25(29-16-5-4-10-23(29)20-7-2-1-3-8-20)30-18-27-24(28-30)21-13-11-19(12-14-21)22-9-6-15-26-17-22/h1-3,6-9,11-15,17-18,23H,4-5,10,16H2/t23-/m1/s1.
What are the key properties of [(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone?
[(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone has a molecular weight of 409.49 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-phenylpiperidin-1-yl]-[3-(4-pyridin-3-ylphenyl)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 122172789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).