3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide

C18H11ClF5N3O3 — CID 89157195

IUPAC3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCCc2nc(-c3ccc(C(F)(F)F)cn3)c(Cl)o2)c1F
InChIInChI=1S/C18H11ClF5N3O3/c19-16-15(10-3-1-8(7-26-10)18(22,23)24)27-12(30-16)5-6-29-11-4-2-9(20)13(14(11)21)17(25)28/h1-4,7H,5-6H2,(H2,25,28)
InChIKeyXTKTUGKAGMGIMW-UHFFFAOYSA-N
MW447.75 g/mol
LogP4.41
Rot. Bonds6

About 3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide

3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide (PubChem CID 89157195) has the molecular formula C18H11ClF5N3O3 and a molecular weight of 447.75 g/mol. Its IUPAC name is 3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
PubChem CID89157195
Molecular FormulaC18H11ClF5N3O3
Molecular Weight447.75 g/mol
Exact Mass447.04
IUPAC Name3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCCc2nc(-c3ccc(C(F)(F)F)cn3)c(Cl)o2)c1F
InChIInChI=1S/C18H11ClF5N3O3/c19-16-15(10-3-1-8(7-26-10)18(22,23)24)27-12(30-16)5-6-29-11-4-2-9(20)13(14(11)21)17(25)28/h1-4,7H,5-6H2,(H2,25,28)
InChIKeyXTKTUGKAGMGIMW-UHFFFAOYSA-N
XLogP4.41
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.75
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide (CID 89157195) is 3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide is NC(=O)c1c(F)ccc(OCCc2nc(-c3ccc(C(F)(F)F)cn3)c(Cl)o2)c1F.
What is the InChIKey of 3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
The InChIKey is XTKTUGKAGMGIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF5N3O3/c19-16-15(10-3-1-8(7-26-10)18(22,23)24)27-12(30-16)5-6-29-11-4-2-9(20)13(14(11)21)17(25)28/h1-4,7H,5-6H2,(H2,25,28).
What are the key properties of 3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide has a molecular weight of 447.75 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 89157195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).