4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one

C19H18ClF3N2O4S — CID 121156183

IUPAC4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)C2)cc(=O)n1C1CC1
InChIInChI=1S/C19H18ClF3N2O4S/c1-11-6-13(7-18(26)25(11)12-2-3-12)29-14-9-24(10-14)30(27,28)15-4-5-17(20)16(8-15)19(21,22)23/h4-8,12,14H,2-3,9-10H2,1H3
InChIKeySZTOOEHZNLGNTB-UHFFFAOYSA-N
MW462.88 g/mol
LogP3.62
Rot. Bonds5

About 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one

4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one (PubChem CID 121156183) has the molecular formula C19H18ClF3N2O4S and a molecular weight of 462.88 g/mol. Its IUPAC name is 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one.

Molecular Properties

Compound Name4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one
PubChem CID121156183
Molecular FormulaC19H18ClF3N2O4S
Molecular Weight462.88 g/mol
Exact Mass462.06
IUPAC Name4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)C2)cc(=O)n1C1CC1
InChIInChI=1S/C19H18ClF3N2O4S/c1-11-6-13(7-18(26)25(11)12-2-3-12)29-14-9-24(10-14)30(27,28)15-4-5-17(20)16(8-15)19(21,22)23/h4-8,12,14H,2-3,9-10H2,1H3
InChIKeySZTOOEHZNLGNTB-UHFFFAOYSA-N
XLogP3.62
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one?
The IUPAC name of 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one (CID 121156183) is 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one.
What is the SMILES notation for 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one?
The canonical SMILES for 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one is Cc1cc(OC2CN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)C2)cc(=O)n1C1CC1.
What is the InChIKey of 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one?
The InChIKey is SZTOOEHZNLGNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O4S/c1-11-6-13(7-18(26)25(11)12-2-3-12)29-14-9-24(10-14)30(27,28)15-4-5-17(20)16(8-15)19(21,22)23/h4-8,12,14H,2-3,9-10H2,1H3.
What are the key properties of 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one?
4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one has a molecular weight of 462.88 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one is sourced from PubChem (CID 121156183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).