ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate

C29H31F3N2O4 — CID 42753780

About ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate (PubChem CID 42753780) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
• PubChem CID: 42753780
• Molecular Formula: C29H31F3N2O4
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.22
• IUPAC Name: ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2ccc(CN(Cc3ccccc3)Cc3ccc(C(F)(F)F)cc3)o2)C1
• InChI: InChI=1S/C29H31F3N2O4/c1-2-37-28(36)23-9-6-16-34(19-23)27(35)26-15-14-25(38-26)20-33(17-21-7-4-3-5-8-21)18-22-10-12-24(13-11-22)29(30,31)32/h3-5,7-8,10-15,23H,2,6,9,16-20H2,1H3
• InChIKey: MJUBCUOCICDXNO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate (CID 42753780) is ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(CN(Cc3ccccc3)Cc3ccc(C(F)(F)F)cc3)o2)C1.

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

The InChIKey is MJUBCUOCICDXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c1-2-37-28(36)23-9-6-16-34(19-23)27(35)26-15-14-25(38-26)20-33(17-21-7-4-3-5-8-21)18-22-10-12-24(13-11-22)29(30,31)32/h3-5,7-8,10-15,23H,2,6,9,16-20H2,1H3.

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

ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 528.57 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42753780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).