1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one

C19H19F3N2O4S — CID 121156153

IUPAC1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc(=O)n1C1CC1
InChIInChI=1S/C19H19F3N2O4S/c1-12-7-15(9-18(25)24(12)14-5-6-14)28-16-10-23(11-16)29(26,27)17-4-2-3-13(8-17)19(20,21)22/h2-4,7-9,14,16H,5-6,10-11H2,1H3
InChIKeyJESQTOCAIPZANL-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.96
Rot. Bonds5

About 1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one

1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one (PubChem CID 121156153) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one
PubChem CID121156153
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc(=O)n1C1CC1
InChIInChI=1S/C19H19F3N2O4S/c1-12-7-15(9-18(25)24(12)14-5-6-14)28-16-10-23(11-16)29(26,27)17-4-2-3-13(8-17)19(20,21)22/h2-4,7-9,14,16H,5-6,10-11H2,1H3
InChIKeyJESQTOCAIPZANL-UHFFFAOYSA-N
XLogP2.96
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one?
The IUPAC name of 1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one (CID 121156153) is 1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one.
What is the SMILES notation for 1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one?
The canonical SMILES for 1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one is Cc1cc(OC2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc(=O)n1C1CC1.
What is the InChIKey of 1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one?
The InChIKey is JESQTOCAIPZANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-12-7-15(9-18(25)24(12)14-5-6-14)28-16-10-23(11-16)29(26,27)17-4-2-3-13(8-17)19(20,21)22/h2-4,7-9,14,16H,5-6,10-11H2,1H3.
What are the key properties of 1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one?
1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one has a molecular weight of 428.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one is sourced from PubChem (CID 121156153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).