4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

C20H14Cl2F6N2O3 — CID 87150133

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H14Cl2F6N2O3/c1-32-16-4-10(2-3-14(16)17(31)29-9-19(23,24)25)15-8-18(33-30-15,20(26,27)28)11-5-12(21)7-13(22)6-11/h2-7H,8-9H2,1H3,(H,29,31)
InChIKeyMCVUHUIEROOUOY-UHFFFAOYSA-N
MW515.24 g/mol
LogP5.88
Rot. Bonds5

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 87150133) has the molecular formula C20H14Cl2F6N2O3 and a molecular weight of 515.24 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID87150133
Molecular FormulaC20H14Cl2F6N2O3
Molecular Weight515.24 g/mol
Exact Mass514.03
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H14Cl2F6N2O3/c1-32-16-4-10(2-3-14(16)17(31)29-9-19(23,24)25)15-8-18(33-30-15,20(26,27)28)11-5-12(21)7-13(22)6-11/h2-7H,8-9H2,1H3,(H,29,31)
InChIKeyMCVUHUIEROOUOY-UHFFFAOYSA-N
XLogP5.88
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.24
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 87150133) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is MCVUHUIEROOUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F6N2O3/c1-32-16-4-10(2-3-14(16)17(31)29-9-19(23,24)25)15-8-18(33-30-15,20(26,27)28)11-5-12(21)7-13(22)6-11/h2-7H,8-9H2,1H3,(H,29,31).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 515.24 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 87150133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).