1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone

C21H21F3N2O4S — CID 90722374

IUPAC1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H21F3N2O4S/c1-15(27)17-5-7-20(8-6-17)31(28,29)26-11-9-19(10-12-26)25-30-14-16-3-2-4-18(13-16)21(22,23)24/h2-9,13,25H,10-12,14H2,1H3
InChIKeyFUVZOQGUEBHKQX-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.91
Rot. Bonds7

About 1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone

1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone (PubChem CID 90722374) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is 1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
PubChem CID90722374
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H21F3N2O4S/c1-15(27)17-5-7-20(8-6-17)31(28,29)26-11-9-19(10-12-26)25-30-14-16-3-2-4-18(13-16)21(22,23)24/h2-9,13,25H,10-12,14H2,1H3
InChIKeyFUVZOQGUEBHKQX-UHFFFAOYSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethanone
CID 57992601
N,N-dimethyl-3-[[[4-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]amino]oxymethyl]benzamide
CID 88266558
1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90820274
1-(4-butylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90885859
1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91011260
N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine
CID 91105919
3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide
CID 91137268
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91442394
methyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate
CID 91499481
3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90919280
1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
CID 91144001
3-[[[1-(4-Acetylphenyl)sulfonylpiperidin-4-yl]amino]oxymethyl]benzonitrile
CID 143610215

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone (CID 90722374) is 1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone?
The InChIKey is FUVZOQGUEBHKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-15(27)17-5-7-20(8-6-17)31(28,29)26-11-9-19(10-12-26)25-30-14-16-3-2-4-18(13-16)21(22,23)24/h2-9,13,25H,10-12,14H2,1H3.
What are the key properties of 1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone?
1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone has a molecular weight of 454.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 90722374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).