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

C20H18F3N3O3S — CID 90971798

IUPAC3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H18F3N3O3S/c21-20(22,23)17-5-1-4-16(11-17)14-29-25-18-7-9-26(10-8-18)30(27,28)19-6-2-3-15(12-19)13-24/h1-7,11-12,25H,8-10,14H2
InChIKeyVYFDOQDJMDCBJU-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.58
Rot. Bonds6

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

3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile (PubChem CID 90971798) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is 3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile
PubChem CID90971798
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H18F3N3O3S/c21-20(22,23)17-5-1-4-16(11-17)14-29-25-18-7-9-26(10-8-18)30(27,28)19-6-2-3-15(12-19)13-24/h1-7,11-12,25H,8-10,14H2
InChIKeyVYFDOQDJMDCBJU-UHFFFAOYSA-N
XLogP3.58
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.58
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

3-[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylbenzonitrile
CID 57992934
3-[[[1-(3,4-Difluorophenyl)sulfonyl-4-methylpiperidin-4-yl]amino]oxymethyl]benzonitrile
CID 88266429
3-[[[1-(3,4-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90693451
3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90735741
5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
CID 90764218
1-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90792190
1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90820274
3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile
CID 90879984
1-(4-butylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90885859
3-[[[1-(2,4-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90909655
N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine
CID 90912126
3-[[[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90926255

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile (CID 90971798) is 3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile?
The InChIKey is VYFDOQDJMDCBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c21-20(22,23)17-5-1-4-16(11-17)14-29-25-18-7-9-26(10-8-18)30(27,28)19-6-2-3-15(12-19)13-24/h1-7,11-12,25H,8-10,14H2.
What are the key properties of 3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile?
3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile has a molecular weight of 437.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 90971798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).