N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C26H29Cl2N7O3 — CID 68932399

About N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 68932399) has the molecular formula C26H29Cl2N7O3 and a molecular weight of 558.47 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 68932399
• Molecular Formula: C26H29Cl2N7O3
• Molecular Weight: 558.47 g/mol
• Exact Mass: 557.17
• IUPAC Name: N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3nc4ncccn4n3)C(c3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C26H29Cl2N7O3/c1-16(36)33-11-6-17(7-12-33)24(37)34-13-8-22(19(15-34)18-4-5-20(27)21(28)14-18)32(2)25(38)23-30-26-29-9-3-10-35(26)31-23/h3-5,9-10,14,17,19,22H,6-8,11-13,15H2,1-2H3
• InChIKey: AUESOQFOOTWXQB-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 104.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 68932399) is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3nc4ncccn4n3)C(c3ccc(Cl)c(Cl)c3)C2)CC1.

What is the InChIKey of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is AUESOQFOOTWXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N7O3/c1-16(36)33-11-6-17(7-12-33)24(37)34-13-8-22(19(15-34)18-4-5-20(27)21(28)14-18)32(2)25(38)23-30-26-29-9-3-10-35(26)31-23/h3-5,9-10,14,17,19,22H,6-8,11-13,15H2,1-2H3.

What are the key properties of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 558.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 68932399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).