1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide

C22H16Cl3F6N3O2 — CID 66549233

IUPAC1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H16Cl3F6N3O2/c23-15-5-13(6-16(24)18(15)25)20(22(29,30)31)7-17(33-36-20)11-1-3-14(4-2-11)34-8-12(9-34)19(35)32-10-21(26,27)28/h1-6,12H,7-10H2,(H,32,35)
InChIKeyQHHCKZIOVBCRGJ-UHFFFAOYSA-N
MW574.74 g/mol
LogP6.34
Rot. Bonds5

About 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide

1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide (PubChem CID 66549233) has the molecular formula C22H16Cl3F6N3O2 and a molecular weight of 574.74 g/mol. Its IUPAC name is 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
PubChem CID66549233
Molecular FormulaC22H16Cl3F6N3O2
Molecular Weight574.74 g/mol
Exact Mass573.02
IUPAC Name1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H16Cl3F6N3O2/c23-15-5-13(6-16(24)18(15)25)20(22(29,30)31)7-17(33-36-20)11-1-3-14(4-2-11)34-8-12(9-34)19(35)32-10-21(26,27)28/h1-6,12H,7-10H2,(H,32,35)
InChIKeyQHHCKZIOVBCRGJ-UHFFFAOYSA-N
XLogP6.34
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
The IUPAC name of 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide (CID 66549233) is 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
The canonical SMILES for 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide is O=C(NCC(F)(F)F)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
The InChIKey is QHHCKZIOVBCRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3F6N3O2/c23-15-5-13(6-16(24)18(15)25)20(22(29,30)31)7-17(33-36-20)11-1-3-14(4-2-11)34-8-12(9-34)19(35)32-10-21(26,27)28/h1-6,12H,7-10H2,(H,32,35).
What are the key properties of 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide has a molecular weight of 574.74 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide is sourced from PubChem (CID 66549233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).