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

C28H29FN2O5 — CID 46046650

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

ethyl 1-[2-[4-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]phenyl]acetyl]piperidine-4-carboxylate (PubChem CID 46046650) has the molecular formula C28H29FN2O5 and a molecular weight of 492.55 g/mol. Its IUPAC name is ethyl 1-[2-[4-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]phenyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[4-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]phenyl]acetyl]piperidine-4-carboxylate
• PubChem CID: 46046650
• Molecular Formula: C28H29FN2O5
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.21
• IUPAC Name: ethyl 1-[2-[4-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]phenyl]acetyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)Cc2ccc(N(Cc3ccc(F)cc3)C(=O)c3ccco3)cc2)CC1
• InChI: InChI=1S/C28H29FN2O5/c1-2-35-28(34)22-13-15-30(16-14-22)26(32)18-20-7-11-24(12-8-20)31(27(33)25-4-3-17-36-25)19-21-5-9-23(29)10-6-21/h3-12,17,22H,2,13-16,18-19H2,1H3
• InChIKey: RMFZLFIZYDYTSP-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 80.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-[4-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]phenyl]acetyl]piperidine-4-carboxylate (CID 46046650) is ethyl 1-[2-[4-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]phenyl]acetyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[2-[4-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]phenyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cc2ccc(N(Cc3ccc(F)cc3)C(=O)c3ccco3)cc2)CC1.

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

The InChIKey is RMFZLFIZYDYTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O5/c1-2-35-28(34)22-13-15-30(16-14-22)26(32)18-20-7-11-24(12-8-20)31(27(33)25-4-3-17-36-25)19-21-5-9-23(29)10-6-21/h3-12,17,22H,2,13-16,18-19H2,1H3.

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

ethyl 1-[2-[4-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]phenyl]acetyl]piperidine-4-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[4-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]phenyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 46046650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).