1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

C36H41Cl2FN4O4 — CID 18539231

About 1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 18539231) has the molecular formula C36H41Cl2FN4O4 and a molecular weight of 683.65 g/mol. Its IUPAC name is 1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 18539231
• Molecular Formula: C36H41Cl2FN4O4
• Molecular Weight: 683.65 g/mol
• Exact Mass: 682.25
• IUPAC Name: 1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
• SMILES: NC(=O)c1ccccc1OCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C36H41Cl2FN4O4/c37-31-11-10-29(23-32(31)38)43(17-3-16-41-18-12-26(13-19-41)22-25-6-8-28(39)9-7-25)36(46)27-14-20-42(21-15-27)34(44)24-47-33-5-2-1-4-30(33)35(40)45/h1-2,4-11,23,26-27H,3,12-22,24H2,(H2,40,45)
• InChIKey: GCLJPTGVKIBOMK-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.65
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 18539231) is 1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is NC(=O)c1ccccc1OCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of 1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is GCLJPTGVKIBOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2FN4O4/c37-31-11-10-29(23-32(31)38)43(17-3-16-41-18-12-26(13-19-41)22-25-6-8-28(39)9-7-25)36(46)27-14-20-42(21-15-27)34(44)24-47-33-5-2-1-4-30(33)35(40)45/h1-2,4-11,23,26-27H,3,12-22,24H2,(H2,40,45).

What are the key properties of 1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?

1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 683.65 g/mol, XLogP of 6.23, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-carbamoylphenoxy)acetyl]-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 18539231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).