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

C31H31F3N2O4S — CID 67527653

IUPAC4-[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)Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H31F3N2O4S/c1-19(2)24-17-35-36(26-8-6-7-9-28(26)40-31(32,33)34)27(24)18-39-22-12-15-25(20(3)16-22)30(4,5)41-23-13-10-21(11-14-23)29(37)38/h6-17,19H,18H2,1-5H3,(H,37,38)
InChIKeyIZEWVZRZQAAQJN-UHFFFAOYSA-N
MW584.66 g/mol
LogP8.51
Rot. Bonds10

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

4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid (PubChem CID 67527653) has the molecular formula C31H31F3N2O4S and a molecular weight of 584.66 g/mol. Its IUPAC name is 4-[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 Name4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid
PubChem CID67527653
Molecular FormulaC31H31F3N2O4S
Molecular Weight584.66 g/mol
Exact Mass584.20
IUPAC Name4-[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)Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H31F3N2O4S/c1-19(2)24-17-35-36(26-8-6-7-9-28(26)40-31(32,33)34)27(24)18-39-22-12-15-25(20(3)16-22)30(4,5)41-23-13-10-21(11-14-23)29(37)38/h6-17,19H,18H2,1-5H3,(H,37,38)
InChIKeyIZEWVZRZQAAQJN-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 4-[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 4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid (CID 67527653) is 4-[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 4-[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 4-[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)Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[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 IZEWVZRZQAAQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O4S/c1-19(2)24-17-35-36(26-8-6-7-9-28(26)40-31(32,33)34)27(24)18-39-22-12-15-25(20(3)16-22)30(4,5)41-23-13-10-21(11-14-23)29(37)38/h6-17,19H,18H2,1-5H3,(H,37,38).
What are the key properties of 4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid?
4-[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 4-[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 67527653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).