N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine

C23H19F3N4 — CID 10158351

IUPACN-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine
SMILESFC(F)(F)c1ccccc1-c1cc2c(c(Nc3n[nH]c4ccccc34)n1)CCCC2
InChIInChI=1S/C23H19F3N4/c24-23(25,26)18-11-5-3-9-16(18)20-13-14-7-1-2-8-15(14)21(27-20)28-22-17-10-4-6-12-19(17)29-30-22/h3-6,9-13H,1-2,7-8H2,(H2,27,28,29,30)
InChIKeyLMRODGJUNRUNEE-UHFFFAOYSA-N
MW408.43 g/mol
LogP6.27
Rot. Bonds3

About N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine

N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine (PubChem CID 10158351) has the molecular formula C23H19F3N4 and a molecular weight of 408.43 g/mol. Its IUPAC name is N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine.

Molecular Properties

Compound NameN-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine
PubChem CID10158351
Molecular FormulaC23H19F3N4
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC NameN-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine
SMILESFC(F)(F)c1ccccc1-c1cc2c(c(Nc3n[nH]c4ccccc34)n1)CCCC2
InChIInChI=1S/C23H19F3N4/c24-23(25,26)18-11-5-3-9-16(18)20-13-14-7-1-2-8-15(14)21(27-20)28-22-17-10-4-6-12-19(17)29-30-22/h3-6,9-13H,1-2,7-8H2,(H2,27,28,29,30)
InChIKeyLMRODGJUNRUNEE-UHFFFAOYSA-N
XLogP6.27
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine?
The IUPAC name of N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine (CID 10158351) is N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine.
What is the SMILES notation for N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine?
The canonical SMILES for N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine is FC(F)(F)c1ccccc1-c1cc2c(c(Nc3n[nH]c4ccccc34)n1)CCCC2.
What is the InChIKey of N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine?
The InChIKey is LMRODGJUNRUNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4/c24-23(25,26)18-11-5-3-9-16(18)20-13-14-7-1-2-8-15(14)21(27-20)28-22-17-10-4-6-12-19(17)29-30-22/h3-6,9-13H,1-2,7-8H2,(H2,27,28,29,30).
What are the key properties of N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine?
N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine has a molecular weight of 408.43 g/mol, XLogP of 6.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine is sourced from PubChem (CID 10158351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).