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

C20H13F9N2O3 — CID 87150449

IUPACN-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(C2=NOC(c3cccc(OC(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C20H13F9N2O3/c21-18(22,23)10-30-16(32)12-6-4-11(5-7-12)15-9-17(34-31-15,19(24,25)26)13-2-1-3-14(8-13)33-20(27,28)29/h1-8H,9-10H2,(H,30,32)
InChIKeyLZSOBPHSZSTSGM-UHFFFAOYSA-N
MW500.32 g/mol
LogP5.46
Rot. Bonds5

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

N-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide (PubChem CID 87150449) has the molecular formula C20H13F9N2O3 and a molecular weight of 500.32 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
PubChem CID87150449
Molecular FormulaC20H13F9N2O3
Molecular Weight500.32 g/mol
Exact Mass500.08
IUPAC NameN-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(C2=NOC(c3cccc(OC(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C20H13F9N2O3/c21-18(22,23)10-30-16(32)12-6-4-11(5-7-12)15-9-17(34-31-15,19(24,25)26)13-2-1-3-14(8-13)33-20(27,28)29/h1-8H,9-10H2,(H,30,32)
InChIKeyLZSOBPHSZSTSGM-UHFFFAOYSA-N
XLogP5.46
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.32
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide (CID 87150449) is N-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide is O=C(NCC(F)(F)F)c1ccc(C2=NOC(c3cccc(OC(F)(F)F)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
The InChIKey is LZSOBPHSZSTSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F9N2O3/c21-18(22,23)10-30-16(32)12-6-4-11(5-7-12)15-9-17(34-31-15,19(24,25)26)13-2-1-3-14(8-13)33-20(27,28)29/h1-8H,9-10H2,(H,30,32).
What are the key properties of N-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
N-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide has a molecular weight of 500.32 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-4-[5-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 87150449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).