1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione

C21H21ClN4O2 — CID 38172531

IUPAC1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC[C@@H](c2nnc3ccccn23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O2/c22-17-8-6-15(7-9-17)18(27)10-11-20(28)25-12-3-4-16(14-25)21-24-23-19-5-1-2-13-26(19)21/h1-2,5-9,13,16H,3-4,10-12,14H2/t16-/m1/s1
InChIKeyAIICMJCXWGNPTQ-MRXNPFEDSA-N
MW396.88 g/mol
LogP3.75
Rot. Bonds5

About 1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione

1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 38172531) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione
PubChem CID38172531
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC[C@@H](c2nnc3ccccn23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O2/c22-17-8-6-15(7-9-17)18(27)10-11-20(28)25-12-3-4-16(14-25)21-24-23-19-5-1-2-13-26(19)21/h1-2,5-9,13,16H,3-4,10-12,14H2/t16-/m1/s1
InChIKeyAIICMJCXWGNPTQ-MRXNPFEDSA-N
XLogP3.75
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-pyrrol-1-yl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 128963578
4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 121238837
3-(4-tert-butylphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 51926466
(3aR,7aS)-2-[3-oxo-3-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51926441
2-[(2S)-oxolan-2-yl]-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 94112786
3-(4-methoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 75770583
2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 51926473
N-[2-oxo-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-4-phenylbenzamide
CID 78826881
3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 51929162
3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 42653271
2-(2-chloro-4-fluorophenoxy)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 51926461
N-naphthalen-1-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 17457885

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 38172531) is 1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC[C@@H](c2nnc3ccccn23)C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is AIICMJCXWGNPTQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-17-8-6-15(7-9-17)18(27)10-11-20(28)25-12-3-4-16(14-25)21-24-23-19-5-1-2-13-26(19)21/h1-2,5-9,13,16H,3-4,10-12,14H2/t16-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione?
1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 396.88 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 38172531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).