1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C19H23F3N4O — CID 176982401

IUPAC1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC)CCN(C(C)=O)C1)N1CCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H23F3N4O/c1-12(27)25-9-7-16(24-2)15(11-25)18(23)26-8-3-4-13-5-6-14(10-17(13)26)19(20,21)22/h5-6,10,23-24H,3-4,7-9,11H2,1-2H3/b23-18+
InChIKeyDYTRGOYZYKYKBD-PTGBLXJZSA-N
MW380.41 g/mol
LogP3.16
Rot. Bonds2

About 1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 176982401) has the molecular formula C19H23F3N4O and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID176982401
Molecular FormulaC19H23F3N4O
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC)CCN(C(C)=O)C1)N1CCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H23F3N4O/c1-12(27)25-9-7-16(24-2)15(11-25)18(23)26-8-3-4-13-5-6-14(10-17(13)26)19(20,21)22/h5-6,10,23-24H,3-4,7-9,11H2,1-2H3/b23-18+
InChIKeyDYTRGOYZYKYKBD-PTGBLXJZSA-N
XLogP3.16
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide
CID 155353588
N-(7-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464721
N-[(2R,4R)-7-methyl-2-propyl-1,2,3,4-tetrahydroquinolin-4-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464937
N-[(2R,4S)-7-methyl-2-propyl-1,2,3,4-tetrahydroquinolin-4-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166626786
N-(7-methyl-1-propyl-3,4-dihydro-2H-quinolin-4-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464392
N-(1,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464404
N-(1-ethyl-7-methyl-3,4-dihydro-2H-quinolin-4-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464446
N-(1,7-dimethyl-1,2,3,4-tetrahydroquinolin-4-yl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171904077
N-(7-methyl-1-propyl-1,2,3,4-tetrahydroquinolin-4-yl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171904086
N-(1-ethyl-7-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171904094
4-Trifluoromethyl-7-methyl-6-ethyl-6,7,8,9-tetrahydropyrido[2,3-g]quinolin-2(1H)-one
CID 9901266
4-Trifluoromethyl-6-propyl-6,7,8,9-tetrahydropyrido[2,3-g]quinolin-2(1H)-one
CID 9944515

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 176982401) is 1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC)CCN(C(C)=O)C1)N1CCCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is DYTRGOYZYKYKBD-PTGBLXJZSA-N. The full InChI is InChI=1S/C19H23F3N4O/c1-12(27)25-9-7-16(24-2)15(11-25)18(23)26-8-3-4-13-5-6-14(10-17(13)26)19(20,21)22/h5-6,10,23-24H,3-4,7-9,11H2,1-2H3/b23-18+.
What are the key properties of 1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 380.41 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 176982401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).