(2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide

C21H23N5O — CID 120623836

IUPAC(2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)CCN1
InChIInChI=1S/C21H23N5O/c1-14-13-16(11-12-22-14)21(27)23-18-10-6-5-9-17(18)20-24-19(25-26-20)15-7-3-2-4-8-15/h2-10,14,16,22H,11-13H2,1H3,(H,23,27)(H,24,25,26)/t14-,16-/m0/s1
InChIKeyHSCRXETZDSGNEP-HOCLYGCPSA-N
MW361.45 g/mol
LogP3.47
Rot. Bonds4

About (2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide

(2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide (PubChem CID 120623836) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide
PubChem CID120623836
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)CCN1
InChIInChI=1S/C21H23N5O/c1-14-13-16(11-12-22-14)21(27)23-18-10-6-5-9-17(18)20-24-19(25-26-20)15-7-3-2-4-8-15/h2-10,14,16,22H,11-13H2,1H3,(H,23,27)(H,24,25,26)/t14-,16-/m0/s1
InChIKeyHSCRXETZDSGNEP-HOCLYGCPSA-N
XLogP3.47
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of (2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide (CID 120623836) is (2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)CCN1.
What is the InChIKey of (2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is HSCRXETZDSGNEP-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H23N5O/c1-14-13-16(11-12-22-14)21(27)23-18-10-6-5-9-17(18)20-24-19(25-26-20)15-7-3-2-4-8-15/h2-10,14,16,22H,11-13H2,1H3,(H,23,27)(H,24,25,26)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide?
(2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 120623836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).