N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H34F3N3O4 — CID 66787344

About N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787344) has the molecular formula C29H34F3N3O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66787344
• Molecular Formula: C29H34F3N3O4
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.25
• IUPAC Name: N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CCO[C@@H]1CN(C2CCC3(CC2)OCc2ccccc23)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H34F3N3O4/c1-2-38-25-17-35(22-10-12-28(13-11-22)23-9-4-3-6-20(23)18-39-28)16-24(25)34-26(36)15-33-27(37)19-7-5-8-21(14-19)29(30,31)32/h3-9,14,22,24-25H,2,10-13,15-18H2,1H3,(H,33,37)(H,34,36)/t22?,24-,25+,28?/m0/s1
• InChIKey: MTMJQYMSCMQEPG-PPCKTDOSSA-N
• XLogP: 4.01
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787344) is N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCO[C@@H]1CN(C2CCC3(CC2)OCc2ccccc23)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is MTMJQYMSCMQEPG-PPCKTDOSSA-N. The full InChI is InChI=1S/C29H34F3N3O4/c1-2-38-25-17-35(22-10-12-28(13-11-22)23-9-4-3-6-20(23)18-39-28)16-24(25)34-26(36)15-33-27(37)19-7-5-8-21(14-19)29(30,31)32/h3-9,14,22,24-25H,2,10-13,15-18H2,1H3,(H,33,37)(H,34,36)/t22?,24-,25+,28?/m0/s1.

What are the key properties of N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 545.60 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).