4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile

C26H18F3N3 — CID 155533181

IUPAC4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3cc(-c4cnc5ccccc5c4)ccc3C2)cc1C(F)(F)F
InChIInChI=1S/C26H18F3N3/c27-26(28,29)24-13-23(8-7-20(24)14-30)32-10-9-18-11-17(5-6-21(18)16-32)22-12-19-3-1-2-4-25(19)31-15-22/h1-8,11-13,15H,9-10,16H2
InChIKeyWFKVYPDLPGAWLY-UHFFFAOYSA-N
MW429.45 g/mol
LogP6.35
Rot. Bonds2

About 4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile

4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 155533181) has the molecular formula C26H18F3N3 and a molecular weight of 429.45 g/mol. Its IUPAC name is 4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID155533181
Molecular FormulaC26H18F3N3
Molecular Weight429.45 g/mol
Exact Mass429.15
IUPAC Name4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3cc(-c4cnc5ccccc5c4)ccc3C2)cc1C(F)(F)F
InChIInChI=1S/C26H18F3N3/c27-26(28,29)24-13-23(8-7-20(24)14-30)32-10-9-18-11-17(5-6-21(18)16-32)22-12-19-3-1-2-4-25(19)31-15-22/h1-8,11-13,15H,9-10,16H2
InChIKeyWFKVYPDLPGAWLY-UHFFFAOYSA-N
XLogP6.35
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.45
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile (CID 155533181) is 4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCc3cc(-c4cnc5ccccc5c4)ccc3C2)cc1C(F)(F)F.
What is the InChIKey of 4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is WFKVYPDLPGAWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3/c27-26(28,29)24-13-23(8-7-20(24)14-30)32-10-9-18-11-17(5-6-21(18)16-32)22-12-19-3-1-2-4-25(19)31-15-22/h1-8,11-13,15H,9-10,16H2.
What are the key properties of 4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile?
4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 429.45 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-quinolin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155533181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).