N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide

C36H40Cl2N4O4 — CID 68873329

About N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide

N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide (PubChem CID 68873329) has the molecular formula C36H40Cl2N4O4 and a molecular weight of 663.65 g/mol. Its IUPAC name is N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide
• PubChem CID: 68873329
• Molecular Formula: C36H40Cl2N4O4
• Molecular Weight: 663.65 g/mol
• Exact Mass: 662.24
• IUPAC Name: N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide
• SMILES: CN(C(=O)c1ccc(N2CCOCC2)cc1)[C@]1(C(=O)C2CCN(C(=O)c3ccccc3)CC2)CCNC[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C36H40Cl2N4O4/c1-40(34(44)27-7-10-29(11-8-27)41-19-21-46-22-20-41)36(15-16-39-24-30(36)28-9-12-31(37)32(38)23-28)33(43)25-13-17-42(18-14-25)35(45)26-5-3-2-4-6-26/h2-12,23,25,30,39H,13-22,24H2,1H3/t30-,36+/m0/s1
• InChIKey: ZKGMIOYKYLXFKX-RYWJPUDZSA-N
• XLogP: 5.54
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide?

The IUPAC name of N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide (CID 68873329) is N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide.

What is the SMILES notation for N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide?

The canonical SMILES for N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide is CN(C(=O)c1ccc(N2CCOCC2)cc1)[C@]1(C(=O)C2CCN(C(=O)c3ccccc3)CC2)CCNC[C@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide?

The InChIKey is ZKGMIOYKYLXFKX-RYWJPUDZSA-N. The full InChI is InChI=1S/C36H40Cl2N4O4/c1-40(34(44)27-7-10-29(11-8-27)41-19-21-46-22-20-41)36(15-16-39-24-30(36)28-9-12-31(37)32(38)23-28)33(43)25-13-17-42(18-14-25)35(45)26-5-3-2-4-6-26/h2-12,23,25,30,39H,13-22,24H2,1H3/t30-,36+/m0/s1.

What are the key properties of N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide?

N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide has a molecular weight of 663.65 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-4-(1-benzoylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 68873329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).