2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid

C27H27F4NO3S — CID 167475475

IUPAC2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1-c1csc(-c2ccc(C3CCC(C(C)C)CC3)cc2C(F)(F)F)n1
InChIInChI=1S/C27H27F4NO3S/c1-14(2)15-4-6-16(7-5-15)17-8-9-18(21(10-17)27(29,30)31)25-32-23(13-36-25)20-11-22(28)19(26(33)34)12-24(20)35-3/h8-16H,4-7H2,1-3H3,(H,33,34)
InChIKeyJFYZRBOZZQHCPB-UHFFFAOYSA-N
MW521.58 g/mol
LogP8.27
Rot. Bonds6

About 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid

2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 167475475) has the molecular formula C27H27F4NO3S and a molecular weight of 521.58 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID167475475
Molecular FormulaC27H27F4NO3S
Molecular Weight521.58 g/mol
Exact Mass521.16
IUPAC Name2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1-c1csc(-c2ccc(C3CCC(C(C)C)CC3)cc2C(F)(F)F)n1
InChIInChI=1S/C27H27F4NO3S/c1-14(2)15-4-6-16(7-5-15)17-8-9-18(21(10-17)27(29,30)31)25-32-23(13-36-25)20-11-22(28)19(26(33)34)12-24(20)35-3/h8-16H,4-7H2,1-3H3,(H,33,34)
InChIKeyJFYZRBOZZQHCPB-UHFFFAOYSA-N
XLogP8.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid (CID 167475475) is 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid is COc1cc(C(=O)O)c(F)cc1-c1csc(-c2ccc(C3CCC(C(C)C)CC3)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is JFYZRBOZZQHCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4NO3S/c1-14(2)15-4-6-16(7-5-15)17-8-9-18(21(10-17)27(29,30)31)25-32-23(13-36-25)20-11-22(28)19(26(33)34)12-24(20)35-3/h8-16H,4-7H2,1-3H3,(H,33,34).
What are the key properties of 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid?
2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 521.58 g/mol, XLogP of 8.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 167475475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).