2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid

C26H24F3N2O3S+ — CID 91399219

IUPAC2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SC[N+]2(c3ccc(C(F)(F)F)cc3)C=c3ccccc3=N2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H23F3N2O3S/c1-17-14-21(12-13-23(17)34-25(2,3)24(32)33)35-16-31(15-18-6-4-5-7-22(18)30-31)20-10-8-19(9-11-20)26(27,28)29/h4-15H,16H2,1-3H3/p+1
InChIKeySBHQPTVHXRGWFV-UHFFFAOYSA-O
MW501.55 g/mol
LogP5.30
Rot. Bonds7

About 2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid (PubChem CID 91399219) has the molecular formula C26H24F3N2O3S+ and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid
PubChem CID91399219
Molecular FormulaC26H24F3N2O3S+
Molecular Weight501.55 g/mol
Exact Mass501.15
IUPAC Name2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SC[N+]2(c3ccc(C(F)(F)F)cc3)C=c3ccccc3=N2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H23F3N2O3S/c1-17-14-21(12-13-23(17)34-25(2,3)24(32)33)35-16-31(15-18-6-4-5-7-22(18)30-31)20-10-8-19(9-11-20)26(27,28)29/h4-15H,16H2,1-3H3/p+1
InChIKeySBHQPTVHXRGWFV-UHFFFAOYSA-O
XLogP5.30
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid
CID 10141498
2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid
CID 11605483
2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid
CID 69141852
2-methyl-2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-yloxy]phenoxy]propanoic acid
CID 10278247
2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid
CID 11477809
2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid
CID 90906710
2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid
CID 10228377
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid
CID 69346249
2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 89364931
2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 143076110
2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58907104
2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid
CID 11569620

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid (CID 91399219) is 2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid is Cc1cc(SC[N+]2(c3ccc(C(F)(F)F)cc3)C=c3ccccc3=N2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid?
The InChIKey is SBHQPTVHXRGWFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23F3N2O3S/c1-17-14-21(12-13-23(17)34-25(2,3)24(32)33)35-16-31(15-18-6-4-5-7-22(18)30-31)20-10-8-19(9-11-20)26(27,28)29/h4-15H,16H2,1-3H3/p+1.
What are the key properties of 2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid has a molecular weight of 501.55 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-2-ium-2-yl]methylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 91399219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).