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

C22H15Cl4F6N3O2 — CID 66549427

IUPAC1-[2-chloro-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)cc2Cl)C1
InChIInChI=1S/C22H15Cl4F6N3O2/c23-13-3-10(1-2-17(13)35-7-11(8-35)19(36)33-9-21(27,28)29)16-6-20(37-34-16,22(30,31)32)12-4-14(24)18(26)15(25)5-12/h1-5,11H,6-9H2,(H,33,36)
InChIKeyOLKVEOJNXAOWIK-UHFFFAOYSA-N
MW609.18 g/mol
LogP7.00
Rot. Bonds5

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

1-[2-chloro-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 66549427) has the molecular formula C22H15Cl4F6N3O2 and a molecular weight of 609.18 g/mol. Its IUPAC name is 1-[2-chloro-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-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
PubChem CID66549427
Molecular FormulaC22H15Cl4F6N3O2
Molecular Weight609.18 g/mol
Exact Mass606.98
IUPAC Name1-[2-chloro-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)cc2Cl)C1
InChIInChI=1S/C22H15Cl4F6N3O2/c23-13-3-10(1-2-17(13)35-7-11(8-35)19(36)33-9-21(27,28)29)16-6-20(37-34-16,22(30,31)32)12-4-14(24)18(26)15(25)5-12/h1-5,11H,6-9H2,(H,33,36)
InChIKeyOLKVEOJNXAOWIK-UHFFFAOYSA-N
XLogP7.00
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.18
LogP ≤ 57.00
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-[2-chloro-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-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide (CID 66549427) is 1-[2-chloro-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-[2-chloro-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-[2-chloro-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)cc2Cl)C1.
What is the InChIKey of 1-[2-chloro-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 OLKVEOJNXAOWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl4F6N3O2/c23-13-3-10(1-2-17(13)35-7-11(8-35)19(36)33-9-21(27,28)29)16-6-20(37-34-16,22(30,31)32)12-4-14(24)18(26)15(25)5-12/h1-5,11H,6-9H2,(H,33,36).
What are the key properties of 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
1-[2-chloro-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 609.18 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-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 66549427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).