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

C34H18F14N2O5S2 — CID 167475636

IUPAC2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(-c3ccc(-c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)cc3C(F)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C34H18F14N2O5S2/c1-55-26-12-21(29(51)52)24(35)13-25(26)50-57(53,54)27-14-56-28(49-27)20-9-5-17(11-23(20)32(40,41)42)19-8-4-16(10-22(19)31(37,38)39)15-2-6-18(7-3-15)30(36,33(43,44)45)34(46,47)48/h2-14,50H,1H3,(H,51,52)
InChIKeyGCIZVMVWQPUYLX-UHFFFAOYSA-N
MW864.63 g/mol
LogP11.12
Rot. Bonds9

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

2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid (PubChem CID 167475636) has the molecular formula C34H18F14N2O5S2 and a molecular weight of 864.63 g/mol. Its IUPAC name is 2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
PubChem CID167475636
Molecular FormulaC34H18F14N2O5S2
Molecular Weight864.63 g/mol
Exact Mass864.04
IUPAC Name2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(-c3ccc(-c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)cc3C(F)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C34H18F14N2O5S2/c1-55-26-12-21(29(51)52)24(35)13-25(26)50-57(53,54)27-14-56-28(49-27)20-9-5-17(11-23(20)32(40,41)42)19-8-4-16(10-22(19)31(37,38)39)15-2-6-18(7-3-15)30(36,33(43,44)45)34(46,47)48/h2-14,50H,1H3,(H,51,52)
InChIKeyGCIZVMVWQPUYLX-UHFFFAOYSA-N
XLogP11.12
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.63
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
The IUPAC name of 2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid (CID 167475636) is 2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
The canonical SMILES for 2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(-c3ccc(-c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)cc3C(F)(F)F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
The InChIKey is GCIZVMVWQPUYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18F14N2O5S2/c1-55-26-12-21(29(51)52)24(35)13-25(26)50-57(53,54)27-14-56-28(49-27)20-9-5-17(11-23(20)32(40,41)42)19-8-4-16(10-22(19)31(37,38)39)15-2-6-18(7-3-15)30(36,33(43,44)45)34(46,47)48/h2-14,50H,1H3,(H,51,52).
What are the key properties of 2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid has a molecular weight of 864.63 g/mol, XLogP of 11.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid is sourced from PubChem (CID 167475636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).