3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid

C30H30F4N2O3 — CID 59152129

IUPAC3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid
SMILESCc1cc(CCC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)c2cnn(-c3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C30H30F4N2O3/c1-18-12-20(24-16-35-36(26(24)13-18)23-7-5-6-21(14-23)27(37)38)10-11-29(39,30(32,33)34)17-28(3,4)25-15-22(31)9-8-19(25)2/h5-9,12-16,39H,10-11,17H2,1-4H3,(H,37,38)
InChIKeyMKAUBAXHEBNZAF-UHFFFAOYSA-N
MW542.57 g/mol
LogP7.07
Rot. Bonds8

About 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid

3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid (PubChem CID 59152129) has the molecular formula C30H30F4N2O3 and a molecular weight of 542.57 g/mol. Its IUPAC name is 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid
PubChem CID59152129
Molecular FormulaC30H30F4N2O3
Molecular Weight542.57 g/mol
Exact Mass542.22
IUPAC Name3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid
SMILESCc1cc(CCC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)c2cnn(-c3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C30H30F4N2O3/c1-18-12-20(24-16-35-36(26(24)13-18)23-7-5-6-21(14-23)27(37)38)10-11-29(39,30(32,33)34)17-28(3,4)25-15-22(31)9-8-19(25)2/h5-9,12-16,39H,10-11,17H2,1-4H3,(H,37,38)
InChIKeyMKAUBAXHEBNZAF-UHFFFAOYSA-N
XLogP7.07
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid
CID 10458344
3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid
CID 1486675
Xinidamine
CID 68675
6-Phenyl-1-(pyridin-4-ylmethyl)indazole-4-carboxylic acid
CID 71601937
2-Cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyridin-3-yl)benzoic acid
CID 164617874
3-Chloro-1-[(2,6-dimethylphenyl)methyl]indazole-6-carboxylic acid
CID 68183810
1-[(2,6-Dimethylphenyl)methyl]-3-ethylindazole-6-carboxylic acid
CID 68184291
1-(2,6-dimethylbenzyl)-3-methyl-1H-indazole-6-carboxylic acid
CID 68184383
4-[1-[(2-Cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 73295205
US10196354, Example 1P
CID 73297167
US10584121, Example 1C
CID 129080981
US10584121, Example 1I
CID 129080997

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid (CID 59152129) is 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid is Cc1cc(CCC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)c2cnn(-c3cccc(C(=O)O)c3)c2c1.
What is the InChIKey of 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid?
The InChIKey is MKAUBAXHEBNZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N2O3/c1-18-12-20(24-16-35-36(26(24)13-18)23-7-5-6-21(14-23)27(37)38)10-11-29(39,30(32,33)34)17-28(3,4)25-15-22(31)9-8-19(25)2/h5-9,12-16,39H,10-11,17H2,1-4H3,(H,37,38).
What are the key properties of 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid?
3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid has a molecular weight of 542.57 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoic acid is sourced from PubChem (CID 59152129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).