3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid

C31H31F3N2O4S — CID 67528165

IUPAC3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1C(C)(C)Sc1cccc(C(=O)O)c1
InChIInChI=1S/C31H31F3N2O4S/c1-19(2)24-17-35-36(26-11-6-7-12-28(26)40-31(32,33)34)27(24)18-39-22-13-14-25(20(3)15-22)30(4,5)41-23-10-8-9-21(16-23)29(37)38/h6-17,19H,18H2,1-5H3,(H,37,38)
InChIKeyFWERMSDBKCRDSH-UHFFFAOYSA-N
MW584.66 g/mol
LogP8.51
Rot. Bonds10

About 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid

3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid (PubChem CID 67528165) has the molecular formula C31H31F3N2O4S and a molecular weight of 584.66 g/mol. Its IUPAC name is 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid
PubChem CID67528165
Molecular FormulaC31H31F3N2O4S
Molecular Weight584.66 g/mol
Exact Mass584.20
IUPAC Name3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1C(C)(C)Sc1cccc(C(=O)O)c1
InChIInChI=1S/C31H31F3N2O4S/c1-19(2)24-17-35-36(26-11-6-7-12-28(26)40-31(32,33)34)27(24)18-39-22-13-14-25(20(3)15-22)30(4,5)41-23-10-8-9-21(16-23)29(37)38/h6-17,19H,18H2,1-5H3,(H,37,38)
InChIKeyFWERMSDBKCRDSH-UHFFFAOYSA-N
XLogP8.51
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid?
The IUPAC name of 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid (CID 67528165) is 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid?
The canonical SMILES for 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1C(C)(C)Sc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid?
The InChIKey is FWERMSDBKCRDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O4S/c1-19(2)24-17-35-36(26-11-6-7-12-28(26)40-31(32,33)34)27(24)18-39-22-13-14-25(20(3)15-22)30(4,5)41-23-10-8-9-21(16-23)29(37)38/h6-17,19H,18H2,1-5H3,(H,37,38).
What are the key properties of 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid?
3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid has a molecular weight of 584.66 g/mol, XLogP of 8.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid is sourced from PubChem (CID 67528165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).