1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine

C23H20F3N3O — CID 155521988

IUPAC1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine
SMILESCOc1ccc(CNc2nn(Cc3ccccc3)c3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C23H20F3N3O/c1-30-19-10-7-16(8-11-19)14-27-22-20-13-18(23(24,25)26)9-12-21(20)29(28-22)15-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,28)
InChIKeyQFENQPSNFZUYNK-UHFFFAOYSA-N
MW411.43 g/mol
LogP5.72
Rot. Bonds6

About 1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine

1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine (PubChem CID 155521988) has the molecular formula C23H20F3N3O and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine.

Molecular Properties

Compound Name1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine
PubChem CID155521988
Molecular FormulaC23H20F3N3O
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine
SMILESCOc1ccc(CNc2nn(Cc3ccccc3)c3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C23H20F3N3O/c1-30-19-10-7-16(8-11-19)14-27-22-20-13-18(23(24,25)26)9-12-21(20)29(28-22)15-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,28)
InChIKeyQFENQPSNFZUYNK-UHFFFAOYSA-N
XLogP5.72
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine?
The IUPAC name of 1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine (CID 155521988) is 1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine.
What is the SMILES notation for 1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine?
The canonical SMILES for 1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine is COc1ccc(CNc2nn(Cc3ccccc3)c3ccc(C(F)(F)F)cc23)cc1.
What is the InChIKey of 1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine?
The InChIKey is QFENQPSNFZUYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O/c1-30-19-10-7-16(8-11-19)14-27-22-20-13-18(23(24,25)26)9-12-21(20)29(28-22)15-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,28).
What are the key properties of 1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine?
1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine has a molecular weight of 411.43 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indazol-3-amine is sourced from PubChem (CID 155521988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).