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

C32H33F3N2O4S — CID 67528274

IUPAC2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1C(C)(C)Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C32H33F3N2O4S/c1-20(2)25-18-36-37(27-8-6-7-9-29(27)41-32(33,34)35)28(25)19-40-23-12-15-26(21(3)16-23)31(4,5)42-24-13-10-22(11-14-24)17-30(38)39/h6-16,18,20H,17,19H2,1-5H3,(H,38,39)
InChIKeyIVJUMIWQEKJGGM-UHFFFAOYSA-N
MW598.69 g/mol
LogP8.44
Rot. Bonds11

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

2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid (PubChem CID 67528274) has the molecular formula C32H33F3N2O4S and a molecular weight of 598.69 g/mol. Its IUPAC name is 2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid
PubChem CID67528274
Molecular FormulaC32H33F3N2O4S
Molecular Weight598.69 g/mol
Exact Mass598.21
IUPAC Name2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1C(C)(C)Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C32H33F3N2O4S/c1-20(2)25-18-36-37(27-8-6-7-9-29(27)41-32(33,34)35)28(25)19-40-23-12-15-26(21(3)16-23)31(4,5)42-24-13-10-22(11-14-24)17-30(38)39/h6-16,18,20H,17,19H2,1-5H3,(H,38,39)
InChIKeyIVJUMIWQEKJGGM-UHFFFAOYSA-N
XLogP8.44
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid (CID 67528274) is 2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1C(C)(C)Sc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid?
The InChIKey is IVJUMIWQEKJGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O4S/c1-20(2)25-18-36-37(27-8-6-7-9-29(27)41-32(33,34)35)28(25)19-40-23-12-15-26(21(3)16-23)31(4,5)42-24-13-10-22(11-14-24)17-30(38)39/h6-16,18,20H,17,19H2,1-5H3,(H,38,39).
What are the key properties of 2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid?
2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid has a molecular weight of 598.69 g/mol, XLogP of 8.44, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]propan-2-ylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 67528274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).