1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one

C31H32F3N5O4S — CID 175591874

About 1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one

1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 175591874) has the molecular formula C31H32F3N5O4S and a molecular weight of 627.69 g/mol. Its IUPAC name is 1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 175591874
• Molecular Formula: C31H32F3N5O4S
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.21
• IUPAC Name: 1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one
• SMILES: CC(=O)N1C(=O)C2(CCNCC2)c2cc(-c3ccc(S(=O)(=O)N4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccc21
• InChI: InChI=1S/C31H32F3N5O4S/c1-20(40)39-27-8-4-22(18-26(27)30(29(39)41)12-14-35-15-13-30)21-2-6-25(7-3-21)44(42,43)38-16-10-24(11-17-38)37-28-9-5-23(19-36-28)31(32,33)34/h2-9,18-19,24,35H,10-17H2,1H3,(H,36,37)
• InChIKey: OLQKCJLGKMDSDS-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one (CID 175591874) is 1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one is CC(=O)N1C(=O)C2(CCNCC2)c2cc(-c3ccc(S(=O)(=O)N4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccc21.

What is the InChIKey of 1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is OLQKCJLGKMDSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4S/c1-20(40)39-27-8-4-22(18-26(27)30(29(39)41)12-14-35-15-13-30)21-2-6-25(7-3-21)44(42,43)38-16-10-24(11-17-38)37-28-9-5-23(19-36-28)31(32,33)34/h2-9,18-19,24,35H,10-17H2,1H3,(H,36,37).

What are the key properties of 1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one?

1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 627.69 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 175591874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).