2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole

C28H21F3N2O — CID 11503499

IUPAC2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole
SMILESCOc1ccc(-c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H21F3N2O/c1-34-23-16-14-21(15-17-23)20-10-12-22(13-11-20)27-24-8-5-9-25(28(29,30)31)26(24)32-33(27)18-19-6-3-2-4-7-19/h2-17H,18H2,1H3
InChIKeyMEYDJQUEMDEXBK-UHFFFAOYSA-N
MW458.48 g/mol
LogP7.45
Rot. Bonds5

About 2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole

2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole (PubChem CID 11503499) has the molecular formula C28H21F3N2O and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole
PubChem CID11503499
Molecular FormulaC28H21F3N2O
Molecular Weight458.48 g/mol
Exact Mass458.16
IUPAC Name2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole
SMILESCOc1ccc(-c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H21F3N2O/c1-34-23-16-14-21(15-17-23)20-10-12-22(13-11-20)27-24-8-5-9-25(28(29,30)31)26(24)32-33(27)18-19-6-3-2-4-7-19/h2-17H,18H2,1H3
InChIKeyMEYDJQUEMDEXBK-UHFFFAOYSA-N
XLogP7.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 135428120
CID 135428120
CID 135433989
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CID 135507439
CID 135507439
CID 135524884
CID 135524884
CID 141700633
CID 141700633
CID 11660520
CID 11660520
CID 24979617
CID 24979617
CID 25102643
CID 25102643
CID 25161741
CID 25161741
CID 51356766
CID 51356766
CID 24982167
CID 24982167
CID 25102385
CID 25102385

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole (CID 11503499) is 2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole is COc1ccc(-c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1.
What is the InChIKey of 2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole?
The InChIKey is MEYDJQUEMDEXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O/c1-34-23-16-14-21(15-17-23)20-10-12-22(13-11-20)27-24-8-5-9-25(28(29,30)31)26(24)32-33(27)18-19-6-3-2-4-7-19/h2-17H,18H2,1H3.
What are the key properties of 2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole?
2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole has a molecular weight of 458.48 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-(4-methoxyphenyl)phenyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 11503499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).