2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid

C27H25F3N2O4 — CID 162581058

IUPAC2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid
SMILESCCC(C)(Oc1ccc(OC(C)c2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C27H25F3N2O4/c1-4-26(3,25(33)34)36-21-14-12-20(13-15-21)35-17(2)22-6-5-7-24-23(22)16-31-32(24)19-10-8-18(9-11-19)27(28,29)30/h5-17H,4H2,1-3H3,(H,33,34)
InChIKeyCNTFTACMLPGLSQ-UHFFFAOYSA-N
MW498.50 g/mol
LogP6.82
Rot. Bonds8

About 2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid

2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid (PubChem CID 162581058) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid
PubChem CID162581058
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid
SMILESCCC(C)(Oc1ccc(OC(C)c2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C27H25F3N2O4/c1-4-26(3,25(33)34)36-21-14-12-20(13-15-21)35-17(2)22-6-5-7-24-23(22)16-31-32(24)19-10-8-18(9-11-19)27(28,29)30/h5-17H,4H2,1-3H3,(H,33,34)
InChIKeyCNTFTACMLPGLSQ-UHFFFAOYSA-N
XLogP6.82
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid with MolForge

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Related Compounds

2-methyl-2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]methoxy]phenoxy]propanoic acid
CID 11317706
(2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid
CID 11202537
2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid
CID 68858218
5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 81254450
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
2-[4-(methanesulfonamido)indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]butanoic acid
CID 90031080
2-(4-carbamoylphenoxy)-2-methylbutanoic acid
CID 114990324
5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968124
1-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethanol
CID 66489417
2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 117167409
1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 58138774
N-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 33159882

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid?
The IUPAC name of 2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid (CID 162581058) is 2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid?
The canonical SMILES for 2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid is CCC(C)(Oc1ccc(OC(C)c2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid?
The InChIKey is CNTFTACMLPGLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c1-4-26(3,25(33)34)36-21-14-12-20(13-15-21)35-17(2)22-6-5-7-24-23(22)16-31-32(24)19-10-8-18(9-11-19)27(28,29)30/h5-17H,4H2,1-3H3,(H,33,34).
What are the key properties of 2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid?
2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid has a molecular weight of 498.50 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[1-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]ethoxy]phenoxy]butanoic acid is sourced from PubChem (CID 162581058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).