N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide

C31H30F5N3O4S — CID 144865082

About N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide

N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 144865082) has the molecular formula C31H30F5N3O4S and a molecular weight of 635.66 g/mol. Its IUPAC name is N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide
• PubChem CID: 144865082
• Molecular Formula: C31H30F5N3O4S
• Molecular Weight: 635.66 g/mol
• Exact Mass: 635.19
• IUPAC Name: N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide
• SMILES: CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccc(F)c3C(F)(F)F)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C(C)C
• InChI: InChI=1S/C31H30F5N3O4S/c1-18(2)28-30(13-15-38(16-14-30)19(3)40)24-17-21(37-29(41)23-5-4-6-25(33)27(23)31(34,35)36)9-12-26(24)39(28)44(42,43)22-10-7-20(32)8-11-22/h4-12,17-18,28H,13-16H2,1-3H3,(H,37,41)
• InChIKey: RBRLRXAPXGGRSX-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.66
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide (CID 144865082) is N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide is CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccc(F)c3C(F)(F)F)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C(C)C.

What is the InChIKey of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide?

The InChIKey is RBRLRXAPXGGRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5N3O4S/c1-18(2)28-30(13-15-38(16-14-30)19(3)40)24-17-21(37-29(41)23-5-4-6-25(33)27(23)31(34,35)36)9-12-26(24)39(28)44(42,43)22-10-7-20(32)8-11-22/h4-12,17-18,28H,13-16H2,1-3H3,(H,37,41).

What are the key properties of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide?

N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 635.66 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 144865082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).