N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide

C26H29BrCl2N4O3 — CID 68932301

About N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide (PubChem CID 68932301) has the molecular formula C26H29BrCl2N4O3 and a molecular weight of 596.35 g/mol. Its IUPAC name is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide
• PubChem CID: 68932301
• Molecular Formula: C26H29BrCl2N4O3
• Molecular Weight: 596.35 g/mol
• Exact Mass: 594.08
• IUPAC Name: N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Br)cn3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C26H29BrCl2N4O3/c1-16(34)32-10-7-17(8-11-32)25(35)33-12-9-24(20(15-33)18-3-5-21(28)22(29)13-18)31(2)26(36)23-6-4-19(27)14-30-23/h3-6,13-14,17,20,24H,7-12,15H2,1-2H3/t20-,24+/m0/s1
• InChIKey: WQUXLRVVRRBKCO-GBXCKJPGSA-N
• XLogP: 4.87
• TPSA: 73.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.35
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide?

The IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide (CID 68932301) is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide?

The canonical SMILES for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide is CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Br)cn3)[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]-5-bromo-N-methylpyridine-2-carboxamide?

The InChIKey is WQUXLRVVRRBKCO-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H29BrCl2N4O3/c1-16(34)32-10-7-17(8-11-32)25(35)33-12-9-24(20(15-33)18-3-5-21(28)22(29)13-18)31(2)26(36)23-6-4-19(27)14-30-23/h3-6,13-14,17,20,24H,7-12,15H2,1-2H3/t20-,24+/m0/s1.

What are the key properties of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide?

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide has a molecular weight of 596.35 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]-5-bromo-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68932301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).