ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate

C31H33FN2O5 — CID 42859539

About ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate (PubChem CID 42859539) has the molecular formula C31H33FN2O5 and a molecular weight of 532.61 g/mol. Its IUPAC name is ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
• PubChem CID: 42859539
• Molecular Formula: C31H33FN2O5
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.24
• IUPAC Name: ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)Cc2cccc(N(Cc3ccc(F)cc3)C(=O)c3cccc(OC)c3)c2)C1
• InChI: InChI=1S/C31H33FN2O5/c1-3-39-31(37)25-9-6-16-33(21-25)29(35)18-23-7-4-10-27(17-23)34(20-22-12-14-26(32)15-13-22)30(36)24-8-5-11-28(19-24)38-2/h4-5,7-8,10-15,17,19,25H,3,6,9,16,18,20-21H2,1-2H3
• InChIKey: CQRZFYNFSKVBAC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate (CID 42859539) is ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Cc2cccc(N(Cc3ccc(F)cc3)C(=O)c3cccc(OC)c3)c2)C1.

What is the InChIKey of ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate?

The InChIKey is CQRZFYNFSKVBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O5/c1-3-39-31(37)25-9-6-16-33(21-25)29(35)18-23-7-4-10-27(17-23)34(20-22-12-14-26(32)15-13-22)30(36)24-8-5-11-28(19-24)38-2/h4-5,7-8,10-15,17,19,25H,3,6,9,16,18,20-21H2,1-2H3.

What are the key properties of ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate?

ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate has a molecular weight of 532.61 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 42859539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).