3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone

C22H18F3N3O — CID 109236090

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone
SMILESO=C(c1cncc(Nc2ccccc2C(F)(F)F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)19-7-3-4-8-20(19)27-18-11-17(12-26-13-18)21(29)28-10-9-15-5-1-2-6-16(15)14-28/h1-8,11-13,27H,9-10,14H2
InChIKeyUMDFOKOAWCWEPU-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.04
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone (PubChem CID 109236090) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone
PubChem CID109236090
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone
SMILESO=C(c1cncc(Nc2ccccc2C(F)(F)F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)19-7-3-4-8-20(19)27-18-11-17(12-26-13-18)21(29)28-10-9-15-5-1-2-6-16(15)14-28/h1-8,11-13,27H,9-10,14H2
InChIKeyUMDFOKOAWCWEPU-UHFFFAOYSA-N
XLogP5.04
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 109230180
3,4-dihydro-1H-isoquinolin-2-yl-[5-(quinolin-8-ylamino)-3-pyridinyl]methanone
CID 109236105
[5-(2,6-difluoroanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109236119
N-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109229551
[5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109236077
3,4-dihydro-1H-isoquinolin-2-yl-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone
CID 109235348
N-(2-phenylethyl)-5-[2-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109235856
(5-hydroxy-3-pyridinyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63861055
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-prop-2-enylpyridine-3-carboxamide
CID 109101756
3,4-dihydro-1H-isoquinolin-2-yl-(5-piperidin-1-yl-3-pyridinyl)methanone
CID 109226477
3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109236023
N-(2-methylpropyl)-5-[2-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109224865

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone (CID 109236090) is 3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone is O=C(c1cncc(Nc2ccccc2C(F)(F)F)c1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone?
The InChIKey is UMDFOKOAWCWEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c23-22(24,25)19-7-3-4-8-20(19)27-18-11-17(12-26-13-18)21(29)28-10-9-15-5-1-2-6-16(15)14-28/h1-8,11-13,27H,9-10,14H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone has a molecular weight of 397.40 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone is sourced from PubChem (CID 109236090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).