4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid

C31H33F3N2O4S — CID 67527656

IUPAC4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid
SMILESCCS(C)(c1ccc(C(=O)O)cc1)c1ccc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)cc1C
InChIInChI=1S/C31H33F3N2O4S/c1-6-41(5,24-14-11-22(12-15-24)30(37)38)29-16-13-23(17-21(29)4)39-19-27-25(20(2)3)18-35-36(27)26-9-7-8-10-28(26)40-31(32,33)34/h7-18,20H,6,19H2,1-5H3,(H,37,38)
InChIKeyBTEHSTKBQZKTJF-UHFFFAOYSA-N
MW586.68 g/mol
LogP8.35
Rot. Bonds10

About 4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid

4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid (PubChem CID 67527656) has the molecular formula C31H33F3N2O4S and a molecular weight of 586.68 g/mol. Its IUPAC name is 4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid
PubChem CID67527656
Molecular FormulaC31H33F3N2O4S
Molecular Weight586.68 g/mol
Exact Mass586.21
IUPAC Name4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid
SMILESCCS(C)(c1ccc(C(=O)O)cc1)c1ccc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)cc1C
InChIInChI=1S/C31H33F3N2O4S/c1-6-41(5,24-14-11-22(12-15-24)30(37)38)29-16-13-23(17-21(29)4)39-19-27-25(20(2)3)18-35-36(27)26-9-7-8-10-28(26)40-31(32,33)34/h7-18,20H,6,19H2,1-5H3,(H,37,38)
InChIKeyBTEHSTKBQZKTJF-UHFFFAOYSA-N
XLogP8.35
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid?
The IUPAC name of 4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid (CID 67527656) is 4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid.
What is the SMILES notation for 4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid?
The canonical SMILES for 4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid is CCS(C)(c1ccc(C(=O)O)cc1)c1ccc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)cc1C.
What is the InChIKey of 4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid?
The InChIKey is BTEHSTKBQZKTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O4S/c1-6-41(5,24-14-11-22(12-15-24)30(37)38)29-16-13-23(17-21(29)4)39-19-27-25(20(2)3)18-35-36(27)26-9-7-8-10-28(26)40-31(32,33)34/h7-18,20H,6,19H2,1-5H3,(H,37,38).
What are the key properties of 4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid?
4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid has a molecular weight of 586.68 g/mol, XLogP of 8.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-λ4-sulfanyl]benzoic acid is sourced from PubChem (CID 67527656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).