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

C30H29F3N2O4S — CID 67528116

IUPAC3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1C(C)Sc1cccc(C(=O)O)c1
InChIInChI=1S/C30H29F3N2O4S/c1-18(2)25-16-34-35(26-10-5-6-11-28(26)39-30(31,32)33)27(25)17-38-22-12-13-24(19(3)14-22)20(4)40-23-9-7-8-21(15-23)29(36)37/h5-16,18,20H,17H2,1-4H3,(H,36,37)
InChIKeyMUPLTYWOBAYTSH-UHFFFAOYSA-N
MW570.63 g/mol
LogP8.33
Rot. Bonds10

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

3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid (PubChem CID 67528116) has the molecular formula C30H29F3N2O4S and a molecular weight of 570.63 g/mol. Its IUPAC name is 3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid
PubChem CID67528116
Molecular FormulaC30H29F3N2O4S
Molecular Weight570.63 g/mol
Exact Mass570.18
IUPAC Name3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1C(C)Sc1cccc(C(=O)O)c1
InChIInChI=1S/C30H29F3N2O4S/c1-18(2)25-16-34-35(26-10-5-6-11-28(26)39-30(31,32)33)27(25)17-38-22-12-13-24(19(3)14-22)20(4)40-23-9-7-8-21(15-23)29(36)37/h5-16,18,20H,17H2,1-4H3,(H,36,37)
InChIKeyMUPLTYWOBAYTSH-UHFFFAOYSA-N
XLogP8.33
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid?
The IUPAC name of 3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid (CID 67528116) is 3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid?
The canonical SMILES for 3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1C(C)Sc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid?
The InChIKey is MUPLTYWOBAYTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O4S/c1-18(2)25-16-34-35(26-10-5-6-11-28(26)39-30(31,32)33)27(25)17-38-22-12-13-24(19(3)14-22)20(4)40-23-9-7-8-21(15-23)29(36)37/h5-16,18,20H,17H2,1-4H3,(H,36,37).
What are the key properties of 3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid?
3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid has a molecular weight of 570.63 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid is sourced from PubChem (CID 67528116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).