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

C28H30F3N3O3 — CID 66787529

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

N-[2-[[(3S,4R)-4-hydroxy-1-spiro[cyclohexane-4,1'-indene]-1-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787529) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[2-[[(3S,4R)-4-hydroxy-1-spiro[cyclohexane-4,1'-indene]-1-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3S,4R)-4-hydroxy-1-spiro[cyclohexane-4,1'-indene]-1-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66787529
• Molecular Formula: C28H30F3N3O3
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: N-[2-[[(3S,4R)-4-hydroxy-1-spiro[cyclohexane-4,1'-indene]-1-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCC3(C=Cc4ccccc43)CC2)C[C@H]1O
• InChI: InChI=1S/C28H30F3N3O3/c29-28(30,31)20-6-3-5-19(14-20)26(37)32-15-25(36)33-23-16-34(17-24(23)35)21-9-12-27(13-10-21)11-8-18-4-1-2-7-22(18)27/h1-8,11,14,21,23-24,35H,9-10,12-13,15-17H2,(H,32,37)(H,33,36)/t21?,23-,24+,27?/m0/s1
• InChIKey: IUVVUYYQJFVGGS-GQRYIAOYSA-N
• XLogP: 3.50
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[[(3S,4R)-4-hydroxy-1-spiro[cyclohexane-4,1'-indene]-1-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787529) is N-[2-[[(3S,4R)-4-hydroxy-1-spiro[cyclohexane-4,1'-indene]-1-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[[(3S,4R)-4-hydroxy-1-spiro[cyclohexane-4,1'-indene]-1-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCC3(C=Cc4ccccc43)CC2)C[C@H]1O.

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

The InChIKey is IUVVUYYQJFVGGS-GQRYIAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c29-28(30,31)20-6-3-5-19(14-20)26(37)32-15-25(36)33-23-16-34(17-24(23)35)21-9-12-27(13-10-21)11-8-18-4-1-2-7-22(18)27/h1-8,11,14,21,23-24,35H,9-10,12-13,15-17H2,(H,32,37)(H,33,36)/t21?,23-,24+,27?/m0/s1.

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

N-[2-[[(3S,4R)-4-hydroxy-1-spiro[cyclohexane-4,1'-indene]-1-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 513.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3S,4R)-4-hydroxy-1-spiro[cyclohexane-4,1'-indene]-1-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).