1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide

About 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide (PubChem CID 123774623) has the molecular formula C23H20Cl2F5N3O4S and a molecular weight of 600.39 g/mol. Its IUPAC name is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide.

Molecular Properties

Compound Name	1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide
PubChem CID	123774623
Molecular Formula	C23H20Cl2F5N3O4S
Molecular Weight	600.39 g/mol
Exact Mass	599.05
IUPAC Name	1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide
SMILES	CC(C)(C(=O)N1CC(F)(c2ccc(C3=CC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)ON3)cc2)C1)S(N)(=O)=O
InChI	InChI=1S/C23H20Cl2F5N3O4S/c1-20(2,38(31,35)36)19(34)33-10-21(27,11-33)13-5-3-12(4-6-13)17-9-22(37-32-17,23(28,29)30)14-7-15(24)18(26)16(25)8-14/h3-9,32H,10-11H2,1-2H3,(H2,31,35,36)
InChIKey	YZMZIDOUABGMST-UHFFFAOYSA-N
XLogP	4.54
TPSA	101.73 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.39
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide?

The IUPAC name of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide (CID 123774623) is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide.

What is the SMILES notation for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide?

The canonical SMILES for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide is CC(C)(C(=O)N1CC(F)(c2ccc(C3=CC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)ON3)cc2)C1)S(N)(=O)=O.

What is the InChIKey of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide?

The InChIKey is YZMZIDOUABGMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F5N3O4S/c1-20(2,38(31,35)36)19(34)33-10-21(27,11-33)13-5-3-12(4-6-13)17-9-22(37-32-17,23(28,29)30)14-7-15(24)18(26)16(25)8-14/h3-9,32H,10-11H2,1-2H3,(H2,31,35,36).

What are the key properties of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide?

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide has a molecular weight of 600.39 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide is sourced from PubChem (CID 123774623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).