[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate

C26H23F3N2O2S — CID 91216603

IUPAC[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(SCCc2ccc3cn(-c4ccc(C(F)(F)F)cc4)nc3c2)cc1C
InChIInChI=1S/C26H23F3N2O2S/c1-3-25(32)33-24-11-10-22(14-17(24)2)34-13-12-18-4-5-19-16-31(30-23(19)15-18)21-8-6-20(7-9-21)26(27,28)29/h4-11,14-16H,3,12-13H2,1-2H3
InChIKeyFVOMEBWSSVPGNP-UHFFFAOYSA-N
MW484.54 g/mol
LogP7.00
Rot. Bonds7

About [2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate

[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate (PubChem CID 91216603) has the molecular formula C26H23F3N2O2S and a molecular weight of 484.54 g/mol. Its IUPAC name is [2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate
PubChem CID91216603
Molecular FormulaC26H23F3N2O2S
Molecular Weight484.54 g/mol
Exact Mass484.14
IUPAC Name[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(SCCc2ccc3cn(-c4ccc(C(F)(F)F)cc4)nc3c2)cc1C
InChIInChI=1S/C26H23F3N2O2S/c1-3-25(32)33-24-11-10-22(14-17(24)2)34-13-12-18-4-5-19-16-31(30-23(19)15-18)21-8-6-20(7-9-21)26(27,28)29/h4-11,14-16H,3,12-13H2,1-2H3
InChIKeyFVOMEBWSSVPGNP-UHFFFAOYSA-N
XLogP7.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid
CID 11477809
3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid
CID 11317373
ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid
CID 142923005
ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
CID 46839120
[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate
CID 90747453
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 10288859
carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene
CID 162171891
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[4-(trifluoromethyl)phenyl]indazole
CID 1214779
2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11576803
[2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate
CID 151179028
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate?
The IUPAC name of [2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate (CID 91216603) is [2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate.
What is the SMILES notation for [2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate?
The canonical SMILES for [2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate is CCC(=O)Oc1ccc(SCCc2ccc3cn(-c4ccc(C(F)(F)F)cc4)nc3c2)cc1C.
What is the InChIKey of [2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate?
The InChIKey is FVOMEBWSSVPGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O2S/c1-3-25(32)33-24-11-10-22(14-17(24)2)34-13-12-18-4-5-19-16-31(30-23(19)15-18)21-8-6-20(7-9-21)26(27,28)29/h4-11,14-16H,3,12-13H2,1-2H3.
What are the key properties of [2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate?
[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate has a molecular weight of 484.54 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-6-yl]ethylsulfanyl]phenyl] propanoate is sourced from PubChem (CID 91216603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).