3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide

C17H12Cl2F3N3O3S — CID 58497987

IUPAC3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide
SMILESO=C(NC1CSC1)c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)no1
InChIInChI=1S/C17H12Cl2F3N3O3S/c18-9-1-8(2-10(19)3-9)16(17(20,21)22)5-13(25-28-16)12-4-14(27-24-12)15(26)23-11-6-29-7-11/h1-4,11H,5-7H2,(H,23,26)
InChIKeyGAJXFSOVSJETMB-UHFFFAOYSA-N
MW466.27 g/mol
LogP4.41
Rot. Bonds4

About 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide

3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide (PubChem CID 58497987) has the molecular formula C17H12Cl2F3N3O3S and a molecular weight of 466.27 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide
PubChem CID58497987
Molecular FormulaC17H12Cl2F3N3O3S
Molecular Weight466.27 g/mol
Exact Mass464.99
IUPAC Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide
SMILESO=C(NC1CSC1)c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)no1
InChIInChI=1S/C17H12Cl2F3N3O3S/c18-9-1-8(2-10(19)3-9)16(17(20,21)22)5-13(25-28-16)12-4-14(27-24-12)15(26)23-11-6-29-7-11/h1-4,11H,5-7H2,(H,23,26)
InChIKeyGAJXFSOVSJETMB-UHFFFAOYSA-N
XLogP4.41
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.27
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide (CID 58497987) is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide is O=C(NC1CSC1)c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)no1.
What is the InChIKey of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide?
The InChIKey is GAJXFSOVSJETMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3O3S/c18-9-1-8(2-10(19)3-9)16(17(20,21)22)5-13(25-28-16)12-4-14(27-24-12)15(26)23-11-6-29-7-11/h1-4,11H,5-7H2,(H,23,26).
What are the key properties of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide?
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide has a molecular weight of 466.27 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 58497987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).