(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone

C24H16ClF3N2O — CID 68633322

IUPAC(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)c(C#Cc2ccccn2)c1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C24H16ClF3N2O/c25-22-6-3-4-18-15-30(13-11-20(18)22)23(31)17-8-10-21(24(26,27)28)16(14-17)7-9-19-5-1-2-12-29-19/h1-6,8,10,12,14H,11,13,15H2
InChIKeyJJQBVZVEIQQUSR-UHFFFAOYSA-N
MW440.85 g/mol
LogP5.35
Rot. Bonds1

About (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone

(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone (PubChem CID 68633322) has the molecular formula C24H16ClF3N2O and a molecular weight of 440.85 g/mol. Its IUPAC name is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone
PubChem CID68633322
Molecular FormulaC24H16ClF3N2O
Molecular Weight440.85 g/mol
Exact Mass440.09
IUPAC Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)c(C#Cc2ccccn2)c1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C24H16ClF3N2O/c25-22-6-3-4-18-15-30(13-11-20(18)22)23(31)17-8-10-21(24(26,27)28)16(14-17)7-9-19-5-1-2-12-29-19/h1-6,8,10,12,14H,11,13,15H2
InChIKeyJJQBVZVEIQQUSR-UHFFFAOYSA-N
XLogP5.35
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.85
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone (CID 68633322) is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)c(C#Cc2ccccn2)c1)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is JJQBVZVEIQQUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O/c25-22-6-3-4-18-15-30(13-11-20(18)22)23(31)17-8-10-21(24(26,27)28)16(14-17)7-9-19-5-1-2-12-29-19/h1-6,8,10,12,14H,11,13,15H2.
What are the key properties of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone?
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 440.85 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 68633322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).