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

C18H14Cl2F3N3O3S — CID 123180050

IUPAC3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide
SMILESCC1(NC(=O)c2cc(C3=CC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)ON3)no2)CSC1
InChIInChI=1S/C18H14Cl2F3N3O3S/c1-16(7-30-8-16)24-15(27)14-5-12(25-28-14)13-6-17(29-26-13,18(21,22)23)9-2-10(19)4-11(20)3-9/h2-6,26H,7-8H2,1H3,(H,24,27)
InChIKeyHEDZWDNUYDOIDK-UHFFFAOYSA-N
MW480.30 g/mol
LogP4.55
Rot. Bonds4

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

3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide (PubChem CID 123180050) has the molecular formula C18H14Cl2F3N3O3S and a molecular weight of 480.30 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide
PubChem CID123180050
Molecular FormulaC18H14Cl2F3N3O3S
Molecular Weight480.30 g/mol
Exact Mass479.01
IUPAC Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide
SMILESCC1(NC(=O)c2cc(C3=CC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)ON3)no2)CSC1
InChIInChI=1S/C18H14Cl2F3N3O3S/c1-16(7-30-8-16)24-15(27)14-5-12(25-28-14)13-6-17(29-26-13,18(21,22)23)9-2-10(19)4-11(20)3-9/h2-6,26H,7-8H2,1H3,(H,24,27)
InChIKeyHEDZWDNUYDOIDK-UHFFFAOYSA-N
XLogP4.55
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.30
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide (CID 123180050) is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide is CC1(NC(=O)c2cc(C3=CC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)ON3)no2)CSC1.
What is the InChIKey of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide?
The InChIKey is HEDZWDNUYDOIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O3S/c1-16(7-30-8-16)24-15(27)14-5-12(25-28-14)13-6-17(29-26-13,18(21,22)23)9-2-10(19)4-11(20)3-9/h2-6,26H,7-8H2,1H3,(H,24,27).
What are the key properties of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide?
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide has a molecular weight of 480.30 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 123180050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).