N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide

C23H20F9N3O2 — CID 91125281

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide
SMILESO=C(CN1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F9N3O2/c24-21(25,26)15-3-1-2-14(8-15)13-37-34-18-4-6-35(7-5-18)12-20(36)33-19-10-16(22(27,28)29)9-17(11-19)23(30,31)32/h1-4,8-11,34H,5-7,12-13H2,(H,33,36)
InChIKeyNARFGANSBQLMGL-UHFFFAOYSA-N
MW541.41 g/mol
LogP5.99
Rot. Bonds7

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide (PubChem CID 91125281) has the molecular formula C23H20F9N3O2 and a molecular weight of 541.41 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide
PubChem CID91125281
Molecular FormulaC23H20F9N3O2
Molecular Weight541.41 g/mol
Exact Mass541.14
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide
SMILESO=C(CN1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F9N3O2/c24-21(25,26)15-3-1-2-14(8-15)13-37-34-18-4-6-35(7-5-18)12-20(36)33-19-10-16(22(27,28)29)9-17(11-19)23(30,31)32/h1-4,8-11,34H,5-7,12-13H2,(H,33,36)
InChIKeyNARFGANSBQLMGL-UHFFFAOYSA-N
XLogP5.99
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.41
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)acetamide
CID 168270809
N-(3,5-Bis(trifluoromethyl)phenyl)-2-(4-(4-fluorophenyl)-1-piperazinyl)acetamide
CID 4177886
benzyl N-[2-oxo-2-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]ethyl]carbamate
CID 134945627
2-methyl-N-phenylmethoxy-2-[4-(trifluoromethyl)anilino]propanamide
CID 154721786
2-anilino-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propanamide
CID 154721793
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 1224014
1-[(2-fluorophenyl)methoxy]-2-oxo-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 7190053
N-(3,5-dimethylphenyl)-1-[(2-fluorophenyl)methoxy]-2-oxopyridine-3-carboxamide
CID 7190096
N-(3,5-bis(trifluoromethyl)phenyl)-1-((4-fluorobenzyl)oxy)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 18560955
N-(4-fluoro-3-(trifluoromethyl)phenyl)-1-((2-fluorobenzyl)oxy)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 18560967
N-[3,5-Bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methoxy]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 27537500
1-(benzyloxy)-N-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 27563762

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide (CID 91125281) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide is O=C(CN1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide?
The InChIKey is NARFGANSBQLMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F9N3O2/c24-21(25,26)15-3-1-2-14(8-15)13-37-34-18-4-6-35(7-5-18)12-20(36)33-19-10-16(22(27,28)29)9-17(11-19)23(30,31)32/h1-4,8-11,34H,5-7,12-13H2,(H,33,36).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide has a molecular weight of 541.41 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide is sourced from PubChem (CID 91125281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).