2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid

C25H23F5N2O5S2 — CID 167475384

IUPAC2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(C(F)(F)F)CC3)c(F)c2C)n1
InChIInChI=1S/C25H23F5N2O5S2/c1-12-15(7-8-16(22(12)27)13-3-5-14(6-4-13)25(28,29)30)23-31-21(11-38-23)39(35,36)32-19-10-18(26)17(24(33)34)9-20(19)37-2/h7-11,13-14,32H,3-6H2,1-2H3,(H,33,34)
InChIKeyHBXQEBFMHIYWJW-UHFFFAOYSA-N
MW590.59 g/mol
LogP6.74
Rot. Bonds7

About 2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid

2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid (PubChem CID 167475384) has the molecular formula C25H23F5N2O5S2 and a molecular weight of 590.59 g/mol. Its IUPAC name is 2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
PubChem CID167475384
Molecular FormulaC25H23F5N2O5S2
Molecular Weight590.59 g/mol
Exact Mass590.10
IUPAC Name2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(C(F)(F)F)CC3)c(F)c2C)n1
InChIInChI=1S/C25H23F5N2O5S2/c1-12-15(7-8-16(22(12)27)13-3-5-14(6-4-13)25(28,29)30)23-31-21(11-38-23)39(35,36)32-19-10-18(26)17(24(33)34)9-20(19)37-2/h7-11,13-14,32H,3-6H2,1-2H3,(H,33,34)
InChIKeyHBXQEBFMHIYWJW-UHFFFAOYSA-N
XLogP6.74
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
The IUPAC name of 2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid (CID 167475384) is 2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
The canonical SMILES for 2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(C(F)(F)F)CC3)c(F)c2C)n1.
What is the InChIKey of 2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
The InChIKey is HBXQEBFMHIYWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N2O5S2/c1-12-15(7-8-16(22(12)27)13-3-5-14(6-4-13)25(28,29)30)23-31-21(11-38-23)39(35,36)32-19-10-18(26)17(24(33)34)9-20(19)37-2/h7-11,13-14,32H,3-6H2,1-2H3,(H,33,34).
What are the key properties of 2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid has a molecular weight of 590.59 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[2-[3-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid is sourced from PubChem (CID 167475384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).