2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide

C23H12F9N3O4 — CID 14626950

IUPAC2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(c2ccc3c(c2)C(F)(F)C(F)(F)O3)C(F)(F)F)nc1
InChIInChI=1S/C23H12F9N3O4/c24-13-2-1-3-14(25)17(13)19(36)35-20(37)34-11-5-7-16(33-9-11)38-18(22(28,29)30)10-4-6-15-12(8-10)21(26,27)23(31,32)39-15/h1-9,18H,(H2,34,35,36,37)
InChIKeyFKYGSPKPRJHFAT-UHFFFAOYSA-N
MW565.35 g/mol
LogP6.08
Rot. Bonds5

About 2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide

2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide (PubChem CID 14626950) has the molecular formula C23H12F9N3O4 and a molecular weight of 565.35 g/mol. Its IUPAC name is 2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide
PubChem CID14626950
Molecular FormulaC23H12F9N3O4
Molecular Weight565.35 g/mol
Exact Mass565.07
IUPAC Name2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(c2ccc3c(c2)C(F)(F)C(F)(F)O3)C(F)(F)F)nc1
InChIInChI=1S/C23H12F9N3O4/c24-13-2-1-3-14(25)17(13)19(36)35-20(37)34-11-5-7-16(33-9-11)38-18(22(28,29)30)10-4-6-15-12(8-10)21(26,27)23(31,32)39-15/h1-9,18H,(H2,34,35,36,37)
InChIKeyFKYGSPKPRJHFAT-UHFFFAOYSA-N
XLogP6.08
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.35
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide (CID 14626950) is 2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide is O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(c2ccc3c(c2)C(F)(F)C(F)(F)O3)C(F)(F)F)nc1.
What is the InChIKey of 2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide?
The InChIKey is FKYGSPKPRJHFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F9N3O4/c24-13-2-1-3-14(25)17(13)19(36)35-20(37)34-11-5-7-16(33-9-11)38-18(22(28,29)30)10-4-6-15-12(8-10)21(26,27)23(31,32)39-15/h1-9,18H,(H2,34,35,36,37).
What are the key properties of 2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide?
2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide has a molecular weight of 565.35 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[6-[2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethoxy]-3-pyridinyl]carbamoyl]benzamide is sourced from PubChem (CID 14626950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).