2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride

C25H27ClF4N4O4S — CID 18695986

About 2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride

2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride (PubChem CID 18695986) has the molecular formula C25H27ClF4N4O4S and a molecular weight of 591.03 g/mol. Its IUPAC name is 2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
• PubChem CID: 18695986
• Molecular Formula: C25H27ClF4N4O4S
• Molecular Weight: 591.03 g/mol
• Exact Mass: 590.14
• IUPAC Name: 2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
• SMILES: Cl.O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)n(CC(F)(F)F)c3cc(F)ccc32)CC1
• InChI: InChI=1S/C25H26F4N4O4S.ClH/c26-17-7-8-20-21(15-17)31(16-25(27,28)29)24(35)33(20)18-9-13-30(14-10-18)11-3-4-12-32-23(34)19-5-1-2-6-22(19)38(32,36)37;/h1-2,5-8,15,18H,3-4,9-14,16H2;1H
• InChIKey: MGALWJUPYXRLMB-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 84.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.03
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride?

The IUPAC name of 2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride (CID 18695986) is 2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride.

What is the SMILES notation for 2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride?

The canonical SMILES for 2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride is Cl.O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)n(CC(F)(F)F)c3cc(F)ccc32)CC1.

What is the InChIKey of 2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride?

The InChIKey is MGALWJUPYXRLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O4S.ClH/c26-17-7-8-20-21(15-17)31(16-25(27,28)29)24(35)33(20)18-9-13-30(14-10-18)11-3-4-12-32-23(34)19-5-1-2-6-22(19)38(32,36)37;/h1-2,5-8,15,18H,3-4,9-14,16H2;1H.

What are the key properties of 2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride?

2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride has a molecular weight of 591.03 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride is sourced from PubChem (CID 18695986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).