3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide

C27H23F4N3O3 — CID 91369783

IUPAC3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CC=C(NOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C27H23F4N3O3/c28-19-5-1-17(2-6-19)27(18-3-7-20(29)8-4-18)37-33-22-11-13-34(14-12-22)26(36)16-25(35)32-24-10-9-21(30)15-23(24)31/h1-11,15,27,33H,12-14,16H2,(H,32,35)
InChIKeyNFTVWCBCPBKNCU-UHFFFAOYSA-N
MW513.49 g/mol
LogP5.00
Rot. Bonds8

About 3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide

3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide (PubChem CID 91369783) has the molecular formula C27H23F4N3O3 and a molecular weight of 513.49 g/mol. Its IUPAC name is 3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide
PubChem CID91369783
Molecular FormulaC27H23F4N3O3
Molecular Weight513.49 g/mol
Exact Mass513.17
IUPAC Name3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CC=C(NOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C27H23F4N3O3/c28-19-5-1-17(2-6-19)27(18-3-7-20(29)8-4-18)37-33-22-11-13-34(14-12-22)26(36)16-25(35)32-24-10-9-21(30)15-23(24)31/h1-11,15,27,33H,12-14,16H2,(H,32,35)
InChIKeyNFTVWCBCPBKNCU-UHFFFAOYSA-N
XLogP5.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-endo)-3-[Bis(4-fluorophenyl)methoxy]-N-phenyl-8-azabicyclo[3.2.1]octane-8-propanamide
CID 11213696
1-[(4-fluorophenyl)methoxy]-2-oxo-N-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 7189972
N-(2,5-difluorophenyl)-1-[(2-fluorophenyl)methoxy]-2-oxopyridine-3-carboxamide
CID 7190089
1-(benzyloxy)-N-(3-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 4058770
1-(benzyloxy)-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide
CID 6710485
1-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)-2-oxopyridine-3-carboxamide
CID 6710602
1-[(4-fluorophenyl)methoxy]-N-(2-methylphenyl)-2-oxopyridine-3-carboxamide
CID 7189926
N-(4-ethylphenyl)-1-[(4-fluorophenyl)methoxy]-2-oxopyridine-3-carboxamide
CID 7189931
N-(2-ethylphenyl)-1-[(4-fluorophenyl)methoxy]-2-oxopyridine-3-carboxamide
CID 7189933
N-(4-butylphenyl)-1-[(4-fluorophenyl)methoxy]-2-oxopyridine-3-carboxamide
CID 7189935
N-(3-fluorophenyl)-1-[(4-fluorophenyl)methoxy]-2-oxopyridine-3-carboxamide
CID 7189955
N-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methoxy]-2-oxopyridine-3-carboxamide
CID 7190002

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide?
The IUPAC name of 3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide (CID 91369783) is 3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide?
The canonical SMILES for 3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide is O=C(CC(=O)N1CC=C(NOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1F.
What is the InChIKey of 3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide?
The InChIKey is NFTVWCBCPBKNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O3/c28-19-5-1-17(2-6-19)27(18-3-7-20(29)8-4-18)37-33-22-11-13-34(14-12-22)26(36)16-25(35)32-24-10-9-21(30)15-23(24)31/h1-11,15,27,33H,12-14,16H2,(H,32,35).
What are the key properties of 3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide?
3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide has a molecular weight of 513.49 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide is sourced from PubChem (CID 91369783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).