3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

C22H16F7N3O3 — CID 42602917

IUPAC3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cn2)cc(C(O)C(F)(F)F)c1)c1ccc(C(F)(F)F)[n+]([O-])c1
InChIInChI=1S/C22H16F7N3O3/c1-11(12-2-5-18(21(24,25)26)32(35)10-12)31-20(34)15-7-13(17-4-3-16(23)9-30-17)6-14(8-15)19(33)22(27,28)29/h2-11,19,33H,1H3,(H,31,34)/t11-,19?/m1/s1
InChIKeyXQMUMMJCEJXGIO-AMIJKRQISA-N
MW503.37 g/mol
LogP4.63
Rot. Bonds5

About 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (PubChem CID 42602917) has the molecular formula C22H16F7N3O3 and a molecular weight of 503.37 g/mol. Its IUPAC name is 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
PubChem CID42602917
Molecular FormulaC22H16F7N3O3
Molecular Weight503.37 g/mol
Exact Mass503.11
IUPAC Name3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cn2)cc(C(O)C(F)(F)F)c1)c1ccc(C(F)(F)F)[n+]([O-])c1
InChIInChI=1S/C22H16F7N3O3/c1-11(12-2-5-18(21(24,25)26)32(35)10-12)31-20(34)15-7-13(17-4-3-16(23)9-30-17)6-14(8-15)19(33)22(27,28)29/h2-11,19,33H,1H3,(H,31,34)/t11-,19?/m1/s1
InChIKeyXQMUMMJCEJXGIO-AMIJKRQISA-N
XLogP4.63
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The IUPAC name of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (CID 42602917) is 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.
What is the SMILES notation for 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The canonical SMILES for 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is C[C@@H](NC(=O)c1cc(-c2ccc(F)cn2)cc(C(O)C(F)(F)F)c1)c1ccc(C(F)(F)F)[n+]([O-])c1.
What is the InChIKey of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The InChIKey is XQMUMMJCEJXGIO-AMIJKRQISA-N. The full InChI is InChI=1S/C22H16F7N3O3/c1-11(12-2-5-18(21(24,25)26)32(35)10-12)31-20(34)15-7-13(17-4-3-16(23)9-30-17)6-14(8-15)19(33)22(27,28)29/h2-11,19,33H,1H3,(H,31,34)/t11-,19?/m1/s1.
What are the key properties of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide has a molecular weight of 503.37 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 42602917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).