2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C20H21ClN4O3 — CID 175707982

IUPAC2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@H]1CC[C@H](c2cccc(Cl)c2)N(C(=O)C(=O)Nc2ncccc2C(N)=O)C1
InChIInChI=1S/C20H21ClN4O3/c1-12-7-8-16(13-4-2-5-14(21)10-13)25(11-12)20(28)19(27)24-18-15(17(22)26)6-3-9-23-18/h2-6,9-10,12,16H,7-8,11H2,1H3,(H2,22,26)(H,23,24,27)/t12-,16+/m0/s1
InChIKeyAOWFKUKHWBQVAC-BLLLJJGKSA-N
MW400.87 g/mol
LogP2.77
Rot. Bonds3

About 2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 175707982) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID175707982
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@H]1CC[C@H](c2cccc(Cl)c2)N(C(=O)C(=O)Nc2ncccc2C(N)=O)C1
InChIInChI=1S/C20H21ClN4O3/c1-12-7-8-16(13-4-2-5-14(21)10-13)25(11-12)20(28)19(27)24-18-15(17(22)26)6-3-9-23-18/h2-6,9-10,12,16H,7-8,11H2,1H3,(H2,22,26)(H,23,24,27)/t12-,16+/m0/s1
InChIKeyAOWFKUKHWBQVAC-BLLLJJGKSA-N
XLogP2.77
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 175707982) is 2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@H]1CC[C@H](c2cccc(Cl)c2)N(C(=O)C(=O)Nc2ncccc2C(N)=O)C1.
What is the InChIKey of 2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is AOWFKUKHWBQVAC-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-12-7-8-16(13-4-2-5-14(21)10-13)25(11-12)20(28)19(27)24-18-15(17(22)26)6-3-9-23-18/h2-6,9-10,12,16H,7-8,11H2,1H3,(H2,22,26)(H,23,24,27)/t12-,16+/m0/s1.
What are the key properties of 2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R,5S)-2-(3-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 175707982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).