4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid

C20H18ClF3N2O3 — CID 69403212

IUPAC4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid
SMILESCc1cc(Cl)ccc1Cn1nc(CCCC(=O)O)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C20H18ClF3N2O3/c1-12-9-14(21)6-5-13(12)11-26-18-10-15(29-20(22,23)24)7-8-16(18)17(25-26)3-2-4-19(27)28/h5-10H,2-4,11H2,1H3,(H,27,28)
InChIKeySVEMPCBQPXXXFR-UHFFFAOYSA-N
MW426.82 g/mol
LogP5.35
Rot. Bonds7

About 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid

4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid (PubChem CID 69403212) has the molecular formula C20H18ClF3N2O3 and a molecular weight of 426.82 g/mol. Its IUPAC name is 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid
PubChem CID69403212
Molecular FormulaC20H18ClF3N2O3
Molecular Weight426.82 g/mol
Exact Mass426.10
IUPAC Name4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid
SMILESCc1cc(Cl)ccc1Cn1nc(CCCC(=O)O)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C20H18ClF3N2O3/c1-12-9-14(21)6-5-13(12)11-26-18-10-15(29-20(22,23)24)7-8-16(18)17(25-26)3-2-4-19(27)28/h5-10H,2-4,11H2,1H3,(H,27,28)
InChIKeySVEMPCBQPXXXFR-UHFFFAOYSA-N
XLogP5.35
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.82
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid (CID 69403212) is 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid is Cc1cc(Cl)ccc1Cn1nc(CCCC(=O)O)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid?
The InChIKey is SVEMPCBQPXXXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O3/c1-12-9-14(21)6-5-13(12)11-26-18-10-15(29-20(22,23)24)7-8-16(18)17(25-26)3-2-4-19(27)28/h5-10H,2-4,11H2,1H3,(H,27,28).
What are the key properties of 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid?
4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid has a molecular weight of 426.82 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid is sourced from PubChem (CID 69403212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).