3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile

C22H15Cl2F4N3O2 — CID 56651299

IUPAC3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H15Cl2F4N3O2/c23-16-7-15(8-17(24)9-16)21(22(26,27)28)10-18(30-33-21)13-1-3-14(4-2-13)20(25)11-31(12-20)19(32)5-6-29/h1-4,7-9H,5,10-12H2
InChIKeyWLTBHEQCMGCFSR-UHFFFAOYSA-N
MW500.28 g/mol
LogP5.50
Rot. Bonds4

About 3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile

3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile (PubChem CID 56651299) has the molecular formula C22H15Cl2F4N3O2 and a molecular weight of 500.28 g/mol. Its IUPAC name is 3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile
PubChem CID56651299
Molecular FormulaC22H15Cl2F4N3O2
Molecular Weight500.28 g/mol
Exact Mass499.05
IUPAC Name3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H15Cl2F4N3O2/c23-16-7-15(8-17(24)9-16)21(22(26,27)28)10-18(30-33-21)13-1-3-14(4-2-13)20(25)11-31(12-20)19(32)5-6-29/h1-4,7-9H,5,10-12H2
InChIKeyWLTBHEQCMGCFSR-UHFFFAOYSA-N
XLogP5.50
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.28
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile (CID 56651299) is 3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile?
The InChIKey is WLTBHEQCMGCFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F4N3O2/c23-16-7-15(8-17(24)9-16)21(22(26,27)28)10-18(30-33-21)13-1-3-14(4-2-13)20(25)11-31(12-20)19(32)5-6-29/h1-4,7-9H,5,10-12H2.
What are the key properties of 3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile?
3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile has a molecular weight of 500.28 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 56651299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).