N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide

C25H30Cl2N4O3 — CID 68929074

About N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide (PubChem CID 68929074) has the molecular formula C25H30Cl2N4O3 and a molecular weight of 505.45 g/mol. Its IUPAC name is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide
• PubChem CID: 68929074
• Molecular Formula: C25H30Cl2N4O3
• Molecular Weight: 505.45 g/mol
• Exact Mass: 504.17
• IUPAC Name: N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3cc[nH]c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C25H30Cl2N4O3/c1-16(32)30-10-6-17(7-11-30)25(34)31-12-8-23(29(2)24(33)19-5-9-28-14-19)20(15-31)18-3-4-21(26)22(27)13-18/h3-5,9,13-14,17,20,23,28H,6-8,10-12,15H2,1-2H3/t20-,23+/m0/s1
• InChIKey: QZMAJXFJRYDXDL-NZQKXSOJSA-N
• XLogP: 4.04
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide (CID 68929074) is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide is CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3cc[nH]c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1.

What is the InChIKey of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide?

The InChIKey is QZMAJXFJRYDXDL-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H30Cl2N4O3/c1-16(32)30-10-6-17(7-11-30)25(34)31-12-8-23(29(2)24(33)19-5-9-28-14-19)20(15-31)18-3-4-21(26)22(27)13-18/h3-5,9,13-14,17,20,23,28H,6-8,10-12,15H2,1-2H3/t20-,23+/m0/s1.

What are the key properties of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide?

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 505.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 68929074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).