6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile

C19H17F3N4O4S — CID 91163080

IUPAC6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C19H17F3N4O4S/c20-19(21,22)30-17-4-6-18(7-5-17)31(27,28)26-10-8-14(9-11-26)25-29-13-16-3-1-2-15(12-23)24-16/h1-8,25H,9-11,13H2
InChIKeyIBNMYCBJADLLNM-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.85
Rot. Bonds7

About 6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile

6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile (PubChem CID 91163080) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is 6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile
PubChem CID91163080
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Name6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C19H17F3N4O4S/c20-19(21,22)30-17-4-6-18(7-5-17)31(27,28)26-10-8-14(9-11-26)25-29-13-16-3-1-2-15(12-23)24-16/h1-8,25H,9-11,13H2
InChIKeyIBNMYCBJADLLNM-UHFFFAOYSA-N
XLogP2.85
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one
CID 90921266
1-piperidin-1-yl-2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethanone
CID 123933997
1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one
CID 91476706
N-(4-fluorophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetamide
CID 90980833
1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine
CID 90786156
N,N-dimethyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
CID 91209095
2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol
CID 91380108
N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide
CID 90726764
3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32705328
N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
CID 91176266
2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91049319
N-(4-methoxyphenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetamide
CID 91295415

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile (CID 91163080) is 6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile is N#Cc1cccc(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile?
The InChIKey is IBNMYCBJADLLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c20-19(21,22)30-17-4-6-18(7-5-17)31(27,28)26-10-8-14(9-11-26)25-29-13-16-3-1-2-15(12-23)24-16/h1-8,25H,9-11,13H2.
What are the key properties of 6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile?
6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile has a molecular weight of 454.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 91163080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).