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

C18H17ClF3N3O5S — CID 90776299

IUPAC6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one
SMILESO=c1cc(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc(Cl)[nH]1
InChIInChI=1S/C18H17ClF3N3O5S/c19-16-9-12(10-17(26)23-16)11-29-24-13-5-7-25(8-6-13)31(27,28)15-3-1-14(2-4-15)30-18(20,21)22/h1-5,9-10,24H,6-8,11H2,(H,23,26)
InChIKeyPQKMBQNUGXTGLT-UHFFFAOYSA-N
MW479.86 g/mol
LogP2.93
Rot. Bonds7

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

6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one (PubChem CID 90776299) has the molecular formula C18H17ClF3N3O5S and a molecular weight of 479.86 g/mol. Its IUPAC name is 6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one
PubChem CID90776299
Molecular FormulaC18H17ClF3N3O5S
Molecular Weight479.86 g/mol
Exact Mass479.05
IUPAC Name6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one
SMILESO=c1cc(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc(Cl)[nH]1
InChIInChI=1S/C18H17ClF3N3O5S/c19-16-9-12(10-17(26)23-16)11-29-24-13-5-7-25(8-6-13)31(27,28)15-3-1-14(2-4-15)30-18(20,21)22/h1-5,9-10,24H,6-8,11H2,(H,23,26)
InChIKeyPQKMBQNUGXTGLT-UHFFFAOYSA-N
XLogP2.93
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.86
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one?
The IUPAC name of 6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one (CID 90776299) is 6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one?
The canonical SMILES for 6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one is O=c1cc(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc(Cl)[nH]1.
What is the InChIKey of 6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one?
The InChIKey is PQKMBQNUGXTGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O5S/c19-16-9-12(10-17(26)23-16)11-29-24-13-5-7-25(8-6-13)31(27,28)15-3-1-14(2-4-15)30-18(20,21)22/h1-5,9-10,24H,6-8,11H2,(H,23,26).
What are the key properties of 6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one?
6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one has a molecular weight of 479.86 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one is sourced from PubChem (CID 90776299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).