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

C22H16F3N3 — CID 155562345

IUPAC4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3cc(-c4cccnc4)ccc3C2)cc1C(F)(F)F
InChIInChI=1S/C22H16F3N3/c23-22(24,25)21-11-20(6-5-17(21)12-26)28-9-7-16-10-15(3-4-19(16)14-28)18-2-1-8-27-13-18/h1-6,8,10-11,13H,7,9,14H2
InChIKeyPNEURGMGQAQDSR-UHFFFAOYSA-N
MW379.39 g/mol
LogP5.20
Rot. Bonds2

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

4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 155562345) has the molecular formula C22H16F3N3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID155562345
Molecular FormulaC22H16F3N3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3cc(-c4cccnc4)ccc3C2)cc1C(F)(F)F
InChIInChI=1S/C22H16F3N3/c23-22(24,25)21-11-20(6-5-17(21)12-26)28-9-7-16-10-15(3-4-19(16)14-28)18-2-1-8-27-13-18/h1-6,8,10-11,13H,7,9,14H2
InChIKeyPNEURGMGQAQDSR-UHFFFAOYSA-N
XLogP5.20
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.39
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Pyridin-3-yl-2-naphthonitrile
CID 11601068
5-(2-Methylquinolin-7-yl)-2-phenylnicotinonitrile
CID 46888089
3-[2-(2,2-Dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile
CID 66829757
6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)quinoline
CID 68998740
5-[5-Methyl-1-[(1-methyl-3-pyrrolidinyl)methyl]-3-piperidinyl]-8-quinolinecarbonitrile
CID 134237203
[4-(Isoquinolin-8-yl)phenyl]acetonitrile
CID 155294459
4-(4-Methylpiperazin-1-yl)benzo[g]quinoline
CID 185514
4-[6-(3,4-Difluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine;hydrochloride
CID 25033657
6-(Pyridin-3-yl)-7,8-dihydronaphthalene-2-carbonitrile
CID 25034278
4-(3-Pyridin-3-yl-naphthalen-2-ylmethyl)benzonitrile
CID 25129119
6-Pyridin-3-yl-3,4-dihydronaphthalene-2-carbonitrile
CID 25180107
6-Pyridin-3-yl-1,2,3,4-tetrahydronaphthalene-2-carbonitrile
CID 25180305

Frequently Asked Questions

What is the IUPAC name of 4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile (CID 155562345) is 4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCc3cc(-c4cccnc4)ccc3C2)cc1C(F)(F)F.
What is the InChIKey of 4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is PNEURGMGQAQDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3/c23-22(24,25)21-11-20(6-5-17(21)12-26)28-9-7-16-10-15(3-4-19(16)14-28)18-2-1-8-27-13-18/h1-6,8,10-11,13H,7,9,14H2.
What are the key properties of 4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile?
4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 379.39 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155562345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).