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

C26H26F4N2O6S2 — CID 167475429

IUPAC4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(C)(C)CC3)c(OC(F)(F)F)c2)n1
InChIInChI=1S/C26H26F4N2O6S2/c1-25(2)8-6-14(7-9-25)16-5-4-15(10-20(16)38-26(28,29)30)23-31-22(13-39-23)40(35,36)32-19-12-18(27)17(24(33)34)11-21(19)37-3/h4-5,10-14,32H,6-9H2,1-3H3,(H,33,34)
InChIKeyVREBZLRCICZBMD-UHFFFAOYSA-N
MW602.63 g/mol
LogP7.04
Rot. Bonds8

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

4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 167475429) has the molecular formula C26H26F4N2O6S2 and a molecular weight of 602.63 g/mol. Its IUPAC name is 4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
PubChem CID167475429
Molecular FormulaC26H26F4N2O6S2
Molecular Weight602.63 g/mol
Exact Mass602.12
IUPAC Name4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(C)(C)CC3)c(OC(F)(F)F)c2)n1
InChIInChI=1S/C26H26F4N2O6S2/c1-25(2)8-6-14(7-9-25)16-5-4-15(10-20(16)38-26(28,29)30)23-31-22(13-39-23)40(35,36)32-19-12-18(27)17(24(33)34)11-21(19)37-3/h4-5,10-14,32H,6-9H2,1-3H3,(H,33,34)
InChIKeyVREBZLRCICZBMD-UHFFFAOYSA-N
XLogP7.04
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (CID 167475429) is 4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(C)(C)CC3)c(OC(F)(F)F)c2)n1.
What is the InChIKey of 4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The InChIKey is VREBZLRCICZBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N2O6S2/c1-25(2)8-6-14(7-9-25)16-5-4-15(10-20(16)38-26(28,29)30)23-31-22(13-39-23)40(35,36)32-19-12-18(27)17(24(33)34)11-21(19)37-3/h4-5,10-14,32H,6-9H2,1-3H3,(H,33,34).
What are the key properties of 4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 602.63 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4,4-dimethylcyclohexyl)-3-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 167475429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).