4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene

C25H24F8N2O4S — CID 144751973

IUPAC4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene
SMILESCSNC(=O)C1=C(c2ccc(OC(F)F)cc2)CC(C(F)(F)F)NC1=O.FC(F)(F)CCCOc1ccccc1
InChIInChI=1S/C15H13F5N2O3S.C10H11F3O/c1-26-22-13(24)11-9(6-10(15(18,19)20)21-12(11)23)7-2-4-8(5-3-7)25-14(16)17;11-10(12,13)7-4-8-14-9-5-2-1-3-6-9/h2-5,10,14H,6H2,1H3,(H,21,23)(H,22,24);1-3,5-6H,4,7-8H2
InChIKeyADZHLJOTEMVDMU-UHFFFAOYSA-N
MW600.53 g/mol
LogP6.29
Rot. Bonds9

About 4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene

4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene (PubChem CID 144751973) has the molecular formula C25H24F8N2O4S and a molecular weight of 600.53 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene
PubChem CID144751973
Molecular FormulaC25H24F8N2O4S
Molecular Weight600.53 g/mol
Exact Mass600.13
IUPAC Name4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene
SMILESCSNC(=O)C1=C(c2ccc(OC(F)F)cc2)CC(C(F)(F)F)NC1=O.FC(F)(F)CCCOc1ccccc1
InChIInChI=1S/C15H13F5N2O3S.C10H11F3O/c1-26-22-13(24)11-9(6-10(15(18,19)20)21-12(11)23)7-2-4-8(5-3-7)25-14(16)17;11-10(12,13)7-4-8-14-9-5-2-1-3-6-9/h2-5,10,14H,6H2,1H3,(H,21,23)(H,22,24);1-3,5-6H,4,7-8H2
InChIKeyADZHLJOTEMVDMU-UHFFFAOYSA-N
XLogP6.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid
CID 134332833
(2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide
CID 131975267
N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362733
(2S)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 71582673
N-[4-(difluoromethoxy)phenyl]-4-phenoxybutanamide
CID 112793225
4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
CID 82788697
1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one
CID 115792223
N-(1-methylimidazol-4-yl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362736
N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide
CID 122362777
methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
CID 141200421
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
(2S)-N-ethylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 86344002

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene (CID 144751973) is 4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene is CSNC(=O)C1=C(c2ccc(OC(F)F)cc2)CC(C(F)(F)F)NC1=O.FC(F)(F)CCCOc1ccccc1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene?
The InChIKey is ADZHLJOTEMVDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5N2O3S.C10H11F3O/c1-26-22-13(24)11-9(6-10(15(18,19)20)21-12(11)23)7-2-4-8(5-3-7)25-14(16)17;11-10(12,13)7-4-8-14-9-5-2-1-3-6-9/h2-5,10,14H,6H2,1H3,(H,21,23)(H,22,24);1-3,5-6H,4,7-8H2.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene?
4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene has a molecular weight of 600.53 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene is sourced from PubChem (CID 144751973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).