(5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole

C19H13Cl2F5N2O — CID 71679810

IUPAC(5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFc1c(Cl)cc([C@]2(C(F)(F)F)CC(c3ccc(C4(F)CNC4)cc3)=NO2)cc1Cl
InChIInChI=1S/C19H13Cl2F5N2O/c20-13-5-12(6-14(21)16(13)22)18(19(24,25)26)7-15(28-29-18)10-1-3-11(4-2-10)17(23)8-27-9-17/h1-6,27H,7-9H2/t18-/m0/s1
InChIKeyKGWBVTDKNZMVSD-SFHVURJKSA-N
MW451.22 g/mol
LogP5.48
Rot. Bonds3

About (5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole

(5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 71679810) has the molecular formula C19H13Cl2F5N2O and a molecular weight of 451.22 g/mol. Its IUPAC name is (5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID71679810
Molecular FormulaC19H13Cl2F5N2O
Molecular Weight451.22 g/mol
Exact Mass450.03
IUPAC Name(5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFc1c(Cl)cc([C@]2(C(F)(F)F)CC(c3ccc(C4(F)CNC4)cc3)=NO2)cc1Cl
InChIInChI=1S/C19H13Cl2F5N2O/c20-13-5-12(6-14(21)16(13)22)18(19(24,25)26)7-15(28-29-18)10-1-3-11(4-2-10)17(23)8-27-9-17/h1-6,27H,7-9H2/t18-/m0/s1
InChIKeyKGWBVTDKNZMVSD-SFHVURJKSA-N
XLogP5.48
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.22
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of (5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole (CID 71679810) is (5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for (5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for (5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole is Fc1c(Cl)cc([C@]2(C(F)(F)F)CC(c3ccc(C4(F)CNC4)cc3)=NO2)cc1Cl.
What is the InChIKey of (5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is KGWBVTDKNZMVSD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H13Cl2F5N2O/c20-13-5-12(6-14(21)16(13)22)18(19(24,25)26)7-15(28-29-18)10-1-3-11(4-2-10)17(23)8-27-9-17/h1-6,27H,7-9H2/t18-/m0/s1.
What are the key properties of (5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
(5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 451.22 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 71679810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).