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

C26H26F4N2O5S2 — CID 167475373

IUPAC4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCCC1CCC(c2ccc(-c3nc(S(=O)(=O)Nc4cc(F)c(C(=O)O)cc4OC)cs3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H26F4N2O5S2/c1-3-14-4-6-15(7-5-14)16-8-9-17(19(10-16)26(28,29)30)24-31-23(13-38-24)39(35,36)32-21-12-20(27)18(25(33)34)11-22(21)37-2/h8-15,32H,3-7H2,1-2H3,(H,33,34)
InChIKeyHHZPQKWISZFTAY-UHFFFAOYSA-N
MW586.63 g/mol
LogP7.16
Rot. Bonds8

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

4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 167475373) has the molecular formula C26H26F4N2O5S2 and a molecular weight of 586.63 g/mol. Its IUPAC name is 4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
PubChem CID167475373
Molecular FormulaC26H26F4N2O5S2
Molecular Weight586.63 g/mol
Exact Mass586.12
IUPAC Name4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCCC1CCC(c2ccc(-c3nc(S(=O)(=O)Nc4cc(F)c(C(=O)O)cc4OC)cs3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H26F4N2O5S2/c1-3-14-4-6-15(7-5-14)16-8-9-17(19(10-16)26(28,29)30)24-31-23(13-38-24)39(35,36)32-21-12-20(27)18(25(33)34)11-22(21)37-2/h8-15,32H,3-7H2,1-2H3,(H,33,34)
InChIKeyHHZPQKWISZFTAY-UHFFFAOYSA-N
XLogP7.16
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (CID 167475373) is 4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is CCC1CCC(c2ccc(-c3nc(S(=O)(=O)Nc4cc(F)c(C(=O)O)cc4OC)cs3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The InChIKey is HHZPQKWISZFTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N2O5S2/c1-3-14-4-6-15(7-5-14)16-8-9-17(19(10-16)26(28,29)30)24-31-23(13-38-24)39(35,36)32-21-12-20(27)18(25(33)34)11-22(21)37-2/h8-15,32H,3-7H2,1-2H3,(H,33,34).
What are the key properties of 4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 586.63 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4-ethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 167475373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).