5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

C18H12Cl2F6N2O2S — CID 86658037

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(F)(F)F
InChIInChI=1S/C18H12Cl2F6N2O2S/c1-8-2-13(31-14(8)15(29)27-7-17(21,22)23)12-6-16(30-28-12,18(24,25)26)9-3-10(19)5-11(20)4-9/h2-5H,6-7H2,1H3,(H,27,29)
InChIKeyNBEPSVWOGDCWSB-UHFFFAOYSA-N
MW505.27 g/mol
LogP6.24
Rot. Bonds4

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 86658037) has the molecular formula C18H12Cl2F6N2O2S and a molecular weight of 505.27 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID86658037
Molecular FormulaC18H12Cl2F6N2O2S
Molecular Weight505.27 g/mol
Exact Mass503.99
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(F)(F)F
InChIInChI=1S/C18H12Cl2F6N2O2S/c1-8-2-13(31-14(8)15(29)27-7-17(21,22)23)12-6-16(30-28-12,18(24,25)26)9-3-10(19)5-11(20)4-9/h2-5H,6-7H2,1H3,(H,27,29)
InChIKeyNBEPSVWOGDCWSB-UHFFFAOYSA-N
XLogP6.24
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.27
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 86658037) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(F)(F)F.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is NBEPSVWOGDCWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F6N2O2S/c1-8-2-13(31-14(8)15(29)27-7-17(21,22)23)12-6-16(30-28-12,18(24,25)26)9-3-10(19)5-11(20)4-9/h2-5H,6-7H2,1H3,(H,27,29).
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 505.27 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 86658037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).