6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid

C29H22F3N3O4S — CID 68536505

IUPAC6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(OCc2c(C3CC3)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1
InChIInChI=1S/C29H22F3N3O4S/c1-16-12-19(9-11-20(16)18-8-10-21-22(28(36)37)15-40-26(21)13-18)38-14-24-27(17-6-7-17)33-34-35(24)23-4-2-3-5-25(23)39-29(30,31)32/h2-5,8-13,15,17H,6-7,14H2,1H3,(H,36,37)
InChIKeyNXPVOZOQLNRWSI-UHFFFAOYSA-N
MW565.57 g/mol
LogP7.51
Rot. Bonds8

About 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid

6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid (PubChem CID 68536505) has the molecular formula C29H22F3N3O4S and a molecular weight of 565.57 g/mol. Its IUPAC name is 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
PubChem CID68536505
Molecular FormulaC29H22F3N3O4S
Molecular Weight565.57 g/mol
Exact Mass565.13
IUPAC Name6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(OCc2c(C3CC3)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1
InChIInChI=1S/C29H22F3N3O4S/c1-16-12-19(9-11-20(16)18-8-10-21-22(28(36)37)15-40-26(21)13-18)38-14-24-27(17-6-7-17)33-34-35(24)23-4-2-3-5-25(23)39-29(30,31)32/h2-5,8-13,15,17H,6-7,14H2,1H3,(H,36,37)
InChIKeyNXPVOZOQLNRWSI-UHFFFAOYSA-N
XLogP7.51
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.57
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
CID 24780373
6-{4-[3-(2,6-Dichloro-phenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-benzo[b]thiophene-3-carboxylic acid methyl ester
CID 57652733
6-{4-[3-(2,6-Dichloro-phenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-benzo[b]thiophene-3-carboxylic Acid
CID 57652734
6-[4-[[4-Cyclopropyl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
CID 67528835
6-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid
CID 67528868
4-[2-Methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
CID 68529784
5-[2-Methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
CID 68530184
6-[2-Methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
CID 68532364
3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 68533545
3-[2-[2-Methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 68533548
4-[4-[[5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
CID 68533809
6-[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
CID 68529988

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid (CID 68536505) is 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid is Cc1cc(OCc2c(C3CC3)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1.
What is the InChIKey of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?
The InChIKey is NXPVOZOQLNRWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O4S/c1-16-12-19(9-11-20(16)18-8-10-21-22(28(36)37)15-40-26(21)13-18)38-14-24-27(17-6-7-17)33-34-35(24)23-4-2-3-5-25(23)39-29(30,31)32/h2-5,8-13,15,17H,6-7,14H2,1H3,(H,36,37).
What are the key properties of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?
6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid has a molecular weight of 565.57 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 68536505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).