5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one

C28H31ClF3N3O6S — CID 168996598

About 5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one

5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 168996598) has the molecular formula C28H31ClF3N3O6S and a molecular weight of 630.09 g/mol. Its IUPAC name is 5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 168996598
• Molecular Formula: C28H31ClF3N3O6S
• Molecular Weight: 630.09 g/mol
• Exact Mass: 629.16
• IUPAC Name: 5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one
• SMILES: O=C(c1ccc(OCCN2CCC3(CC2)C(=O)N(CCO)c2ccc(Cl)cc23)cc1C(F)(F)F)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C28H31ClF3N3O6S/c29-19-1-4-24-23(17-19)27(26(38)35(24)9-13-36)5-7-33(8-6-27)10-14-41-20-2-3-21(22(18-20)28(30,31)32)25(37)34-11-15-42(39,40)16-12-34/h1-4,17-18,36H,5-16H2
• InChIKey: DCEIRTHOJIOZOA-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.09
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one (CID 168996598) is 5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one is O=C(c1ccc(OCCN2CCC3(CC2)C(=O)N(CCO)c2ccc(Cl)cc23)cc1C(F)(F)F)N1CCS(=O)(=O)CC1.

What is the InChIKey of 5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is DCEIRTHOJIOZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N3O6S/c29-19-1-4-24-23(17-19)27(26(38)35(24)9-13-36)5-7-33(8-6-27)10-14-41-20-2-3-21(22(18-20)28(30,31)32)25(37)34-11-15-42(39,40)16-12-34/h1-4,17-18,36H,5-16H2.

What are the key properties of 5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one?

5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 630.09 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1'-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-(trifluoromethyl)phenoxy]ethyl]-1-(2-hydroxyethyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 168996598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).