3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide

C20H13BrF5NO5 — CID 144965356

IUPAC3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OC(CO)c2cc(-c3ccc(OC(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C20H13BrF5NO5/c21-18-11(9-1-3-10(4-2-9)32-20(24,25)26)7-14(31-18)15(8-28)30-13-6-5-12(22)16(17(13)23)19(27)29/h1-7,15,28H,8H2,(H2,27,29)
InChIKeyDDBLQKABVRNHDJ-UHFFFAOYSA-N
MW522.22 g/mol
LogP5.10
Rot. Bonds7

About 3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide

3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide (PubChem CID 144965356) has the molecular formula C20H13BrF5NO5 and a molecular weight of 522.22 g/mol. Its IUPAC name is 3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
PubChem CID144965356
Molecular FormulaC20H13BrF5NO5
Molecular Weight522.22 g/mol
Exact Mass520.99
IUPAC Name3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OC(CO)c2cc(-c3ccc(OC(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C20H13BrF5NO5/c21-18-11(9-1-3-10(4-2-9)32-20(24,25)26)7-14(31-18)15(8-28)30-13-6-5-12(22)16(17(13)23)19(27)29/h1-7,15,28H,8H2,(H2,27,29)
InChIKeyDDBLQKABVRNHDJ-UHFFFAOYSA-N
XLogP5.10
TPSA94.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.22
LogP ≤ 55.10
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-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide (CID 144965356) is 3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide is NC(=O)c1c(F)ccc(OC(CO)c2cc(-c3ccc(OC(F)(F)F)cc3)c(Br)o2)c1F.
What is the InChIKey of 3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The InChIKey is DDBLQKABVRNHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF5NO5/c21-18-11(9-1-3-10(4-2-9)32-20(24,25)26)7-14(31-18)15(8-28)30-13-6-5-12(22)16(17(13)23)19(27)29/h1-7,15,28H,8H2,(H2,27,29).
What are the key properties of 3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
3-[1-[5-bromo-4-[4-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide has a molecular weight of 522.22 g/mol, XLogP of 5.10, 7 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-(trifluoromethoxy)phenyl]furan-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 144965356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).