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

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

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Related Compounds

US12384753, Example 749
CID 167475320
US12384753, Example 511
CID 167475323
US12384753, Example 551
CID 167475332
US12384753, Example 659
CID 167475356
US12384753, Example 712
CID 167475364
US12384753, Example 48
CID 167475365
US12384753, Example 593
CID 167475371
US12384753, Example 715
CID 167475376
US12384753, Example 602
CID 167475384
US12384753, Example 573
CID 167475387
US12384753, Example 798
CID 167475415
US12384753, Example 398
CID 167475419

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).