2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole

C33H25F3N2O — CID 67023697

IUPAC2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole
SMILESCc1ccc2ccccc2c1COc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)cc1
InChIInChI=1S/C33H25F3N2O/c1-22-14-15-24-10-5-6-11-27(24)29(22)21-39-26-18-16-25(17-19-26)32-28-12-7-13-30(33(34,35)36)31(28)37-38(32)20-23-8-3-2-4-9-23/h2-19H,20-21H2,1H3
InChIKeyHLCFVWNKUURDHC-UHFFFAOYSA-N
MW522.57 g/mol
LogP8.81
Rot. Bonds6

About 2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole

2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole (PubChem CID 67023697) has the molecular formula C33H25F3N2O and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole
PubChem CID67023697
Molecular FormulaC33H25F3N2O
Molecular Weight522.57 g/mol
Exact Mass522.19
IUPAC Name2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole
SMILESCc1ccc2ccccc2c1COc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)cc1
InChIInChI=1S/C33H25F3N2O/c1-22-14-15-24-10-5-6-11-27(24)29(22)21-39-26-18-16-25(17-19-26)32-28-12-7-13-30(33(34,35)36)31(28)37-38(32)20-23-8-3-2-4-9-23/h2-19H,20-21H2,1H3
InChIKeyHLCFVWNKUURDHC-UHFFFAOYSA-N
XLogP8.81
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole (CID 67023697) is 2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole is Cc1ccc2ccccc2c1COc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole?
The InChIKey is HLCFVWNKUURDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N2O/c1-22-14-15-24-10-5-6-11-27(24)29(22)21-39-26-18-16-25(17-19-26)32-28-12-7-13-30(33(34,35)36)31(28)37-38(32)20-23-8-3-2-4-9-23/h2-19H,20-21H2,1H3.
What are the key properties of 2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole?
2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole has a molecular weight of 522.57 g/mol, XLogP of 8.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 67023697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).