1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

C25H20ClF4N3O5S — CID 166885543

IUPAC1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
SMILESCOc1cc(C2CC(F)(C(F)(F)F)C2)c(Cl)cc1-n1c(=O)ccc2c(C)c(S(=O)(=O)Nc3ccon3)ccc21
InChIInChI=1S/C25H20ClF4N3O5S/c1-13-15-3-6-23(34)33(18(15)4-5-21(13)39(35,36)32-22-7-8-38-31-22)19-10-17(26)16(9-20(19)37-2)14-11-24(27,12-14)25(28,29)30/h3-10,14H,11-12H2,1-2H3,(H,31,32)
InChIKeyGLHQYVNUKSUVKU-UHFFFAOYSA-N
MW585.96 g/mol
LogP5.90
Rot. Bonds6

About 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 166885543) has the molecular formula C25H20ClF4N3O5S and a molecular weight of 585.96 g/mol. Its IUPAC name is 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
PubChem CID166885543
Molecular FormulaC25H20ClF4N3O5S
Molecular Weight585.96 g/mol
Exact Mass585.07
IUPAC Name1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
SMILESCOc1cc(C2CC(F)(C(F)(F)F)C2)c(Cl)cc1-n1c(=O)ccc2c(C)c(S(=O)(=O)Nc3ccon3)ccc21
InChIInChI=1S/C25H20ClF4N3O5S/c1-13-15-3-6-23(34)33(18(15)4-5-21(13)39(35,36)32-22-7-8-38-31-22)19-10-17(26)16(9-20(19)37-2)14-11-24(27,12-14)25(28,29)30/h3-10,14H,11-12H2,1-2H3,(H,31,32)
InChIKeyGLHQYVNUKSUVKU-UHFFFAOYSA-N
XLogP5.90
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.96
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The IUPAC name of 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (CID 166885543) is 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The canonical SMILES for 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is COc1cc(C2CC(F)(C(F)(F)F)C2)c(Cl)cc1-n1c(=O)ccc2c(C)c(S(=O)(=O)Nc3ccon3)ccc21.
What is the InChIKey of 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The InChIKey is GLHQYVNUKSUVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N3O5S/c1-13-15-3-6-23(34)33(18(15)4-5-21(13)39(35,36)32-22-7-8-38-31-22)19-10-17(26)16(9-20(19)37-2)14-11-24(27,12-14)25(28,29)30/h3-10,14H,11-12H2,1-2H3,(H,31,32).
What are the key properties of 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 585.96 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-5-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 166885543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).