ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate

C29H33FN2O4 — CID 42753712

About ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate (PubChem CID 42753712) has the molecular formula C29H33FN2O4 and a molecular weight of 492.59 g/mol. Its IUPAC name is ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
• PubChem CID: 42753712
• Molecular Formula: C29H33FN2O4
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.24
• IUPAC Name: ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2ccc(CN(Cc3ccc(C)cc3)Cc3cccc(F)c3)o2)C1
• InChI: InChI=1S/C29H33FN2O4/c1-3-35-29(34)24-7-5-15-32(19-24)28(33)27-14-13-26(36-27)20-31(17-22-11-9-21(2)10-12-22)18-23-6-4-8-25(30)16-23/h4,6,8-14,16,24H,3,5,7,15,17-20H2,1-2H3
• InChIKey: ZMDRBHBMXPTXRT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate (CID 42753712) is ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(CN(Cc3ccc(C)cc3)Cc3cccc(F)c3)o2)C1.

What is the InChIKey of ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate?

The InChIKey is ZMDRBHBMXPTXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O4/c1-3-35-29(34)24-7-5-15-32(19-24)28(33)27-14-13-26(36-27)20-31(17-22-11-9-21(2)10-12-22)18-23-6-4-8-25(30)16-23/h4,6,8-14,16,24H,3,5,7,15,17-20H2,1-2H3.

What are the key properties of ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate?

ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 492.59 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42753712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).