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

C24H32F2N4O — CID 139398602

IUPAC1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCCCC2)CCN(C(C)=O)C1)N1CCCc2ccc(C(F)F)cc21
InChIInChI=1S/C24H32F2N4O/c1-16(31)29-13-11-21(28-19-7-3-2-4-8-19)20(15-29)24(27)30-12-5-6-17-9-10-18(23(25)26)14-22(17)30/h9-10,14,19,23,27-28H,2-8,11-13,15H2,1H3/b27-24+
InChIKeyKSWWHBKIBUMEGW-SOYKGTTHSA-N
MW430.54 g/mol
LogP4.78
Rot. Bonds4

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

1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 139398602) has the molecular formula C24H32F2N4O and a molecular weight of 430.54 g/mol. Its IUPAC name is 1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID139398602
Molecular FormulaC24H32F2N4O
Molecular Weight430.54 g/mol
Exact Mass430.25
IUPAC Name1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCCCC2)CCN(C(C)=O)C1)N1CCCc2ccc(C(F)F)cc21
InChIInChI=1S/C24H32F2N4O/c1-16(31)29-13-11-21(28-19-7-3-2-4-8-19)20(15-29)24(27)30-12-5-6-17-9-10-18(23(25)26)14-22(17)30/h9-10,14,19,23,27-28H,2-8,11-13,15H2,1H3/b27-24+
InChIKeyKSWWHBKIBUMEGW-SOYKGTTHSA-N
XLogP4.78
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.78
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-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
(E)-3-(3-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide
CID 22605516
(E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide
CID 22605543
(E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide
CID 22605598
(E)-3-(2,5-difluorophenyl)-N-[1-(1-ethyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide
CID 22605599
(E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide
CID 22605603

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398602) is 1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCCCC2)CCN(C(C)=O)C1)N1CCCc2ccc(C(F)F)cc21.
What is the InChIKey of 1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is KSWWHBKIBUMEGW-SOYKGTTHSA-N. The full InChI is InChI=1S/C24H32F2N4O/c1-16(31)29-13-11-21(28-19-7-3-2-4-8-19)20(15-29)24(27)30-12-5-6-17-9-10-18(23(25)26)14-22(17)30/h9-10,14,19,23,27-28H,2-8,11-13,15H2,1H3/b27-24+.
What are the key properties of 1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 430.54 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 139398602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).