3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide

C20H14BrF5N2O4 — CID 138725973

IUPAC3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide
SMILESCNC(=O)c1c(F)ccc(OC(CO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C20H14BrF5N2O4/c1-27-18(30)14-11(22)6-7-12(15(14)23)31-13(8-29)19-28-16(17(21)32-19)9-2-4-10(5-3-9)20(24,25)26/h2-7,13,29H,8H2,1H3,(H,27,30)
InChIKeyHJCQTPNMEQKIOQ-UHFFFAOYSA-N
MW521.24 g/mol
LogP4.87
Rot. Bonds6

About 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide

3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide (PubChem CID 138725973) has the molecular formula C20H14BrF5N2O4 and a molecular weight of 521.24 g/mol. Its IUPAC name is 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide
PubChem CID138725973
Molecular FormulaC20H14BrF5N2O4
Molecular Weight521.24 g/mol
Exact Mass520.01
IUPAC Name3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide
SMILESCNC(=O)c1c(F)ccc(OC(CO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C20H14BrF5N2O4/c1-27-18(30)14-11(22)6-7-12(15(14)23)31-13(8-29)19-28-16(17(21)32-19)9-2-4-10(5-3-9)20(24,25)26/h2-7,13,29H,8H2,1H3,(H,27,30)
InChIKeyHJCQTPNMEQKIOQ-UHFFFAOYSA-N
XLogP4.87
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.24
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide?
The IUPAC name of 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide (CID 138725973) is 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide.
What is the SMILES notation for 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide?
The canonical SMILES for 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide is CNC(=O)c1c(F)ccc(OC(CO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F.
What is the InChIKey of 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide?
The InChIKey is HJCQTPNMEQKIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF5N2O4/c1-27-18(30)14-11(22)6-7-12(15(14)23)31-13(8-29)19-28-16(17(21)32-19)9-2-4-10(5-3-9)20(24,25)26/h2-7,13,29H,8H2,1H3,(H,27,30).
What are the key properties of 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide?
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide has a molecular weight of 521.24 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide is sourced from PubChem (CID 138725973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).