3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C17H14ClF3N2O2 — CID 2466646

IUPAC3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H14ClF3N2O2/c18-14-7-13(17(19,20)21)9-23(16(14)25)10-15(24)22-6-5-11-3-1-2-4-12(11)8-22/h1-4,7,9H,5-6,8,10H2
InChIKeyAPASZTXATKFWAL-UHFFFAOYSA-N
MW370.76 g/mol
LogP3.11
Rot. Bonds2

About 3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 2466646) has the molecular formula C17H14ClF3N2O2 and a molecular weight of 370.76 g/mol. Its IUPAC name is 3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID2466646
Molecular FormulaC17H14ClF3N2O2
Molecular Weight370.76 g/mol
Exact Mass370.07
IUPAC Name3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H14ClF3N2O2/c18-14-7-13(17(19,20)21)9-23(16(14)25)10-15(24)22-6-5-11-3-1-2-4-12(11)8-22/h1-4,7,9H,5-6,8,10H2
InChIKeyAPASZTXATKFWAL-UHFFFAOYSA-N
XLogP3.11
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one with MolForge

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Related Compounds

3-chloro-1-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 3591119
3-chloro-1-(2-oxopropyl)-5-(trifluoromethyl)pyridin-2-one
CID 8894290
3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 42898135
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-indol-1-ylethanone
CID 39338416
2-[1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazole-4-carboxamide
CID 135363801
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
CID 86881651
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 7419858
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(2-iodophenyl)acetamide
CID 16574639
3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024505
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
N-tert-butyl-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2587466
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 2466646) is 3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is APASZTXATKFWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O2/c18-14-7-13(17(19,20)21)9-23(16(14)25)10-15(24)22-6-5-11-3-1-2-4-12(11)8-22/h1-4,7,9H,5-6,8,10H2.
What are the key properties of 3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 370.76 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 2466646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).