N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid

C30H31F7N4O6S — CID 22875153

About N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid

N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 22875153) has the molecular formula C30H31F7N4O6S and a molecular weight of 708.65 g/mol. Its IUPAC name is N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22875153
• Molecular Formula: C30H31F7N4O6S
• Molecular Weight: 708.65 g/mol
• Exact Mass: 708.19
• IUPAC Name: N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CN(S(=O)(=O)C(F)(F)F)c1ccc(F)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30F4N4O4S.C2HF3O2/c1-17(2)25(37)34-23(13-18-15-33-22-6-4-3-5-20(18)22)26(38)35-11-9-27(10-12-35)16-36(41(39,40)28(30,31)32)24-8-7-19(29)14-21(24)27;3-2(4,5)1(6)7/h3-8,14-15,17,23,33H,9-13,16H2,1-2H3,(H,34,37);(H,6,7)/t23-;/m1./s1
• InChIKey: QTHDWPMVADHMGW-GNAFDRTKSA-N
• XLogP: 4.85
• TPSA: 139.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.65
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (CID 22875153) is N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CN(S(=O)(=O)C(F)(F)F)c1ccc(F)cc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is QTHDWPMVADHMGW-GNAFDRTKSA-N. The full InChI is InChI=1S/C28H30F4N4O4S.C2HF3O2/c1-17(2)25(37)34-23(13-18-15-33-22-6-4-3-5-20(18)22)26(38)35-11-9-27(10-12-35)16-36(41(39,40)28(30,31)32)24-8-7-19(29)14-21(24)27;3-2(4,5)1(6)7/h3-8,14-15,17,23,33H,9-13,16H2,1-2H3,(H,34,37);(H,6,7)/t23-;/m1./s1.

What are the key properties of N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?

N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 708.65 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[5-fluoro-1-(trifluoromethylsulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22875153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).