1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide

C22H17F3N2O4 — CID 42349122

IUPAC1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide
SMILESO=C(NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1)c1cc[n+]([O-])cc1
InChIInChI=1S/C22H17F3N2O4/c23-22(24,25)31-18-3-1-2-15(11-18)16-4-5-20-17(10-16)12-19(30-20)13-26-21(28)14-6-8-27(29)9-7-14/h1-11,19H,12-13H2,(H,26,28)/t19-/m1/s1
InChIKeyCABOFJFSONLXQK-LJQANCHMSA-N
MW430.38 g/mol
LogP3.62
Rot. Bonds5

About 1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide

1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide (PubChem CID 42349122) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide
PubChem CID42349122
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Name1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide
SMILESO=C(NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1)c1cc[n+]([O-])cc1
InChIInChI=1S/C22H17F3N2O4/c23-22(24,25)31-18-3-1-2-15(11-18)16-4-5-20-17(10-16)12-19(30-20)13-26-21(28)14-6-8-27(29)9-7-14/h1-11,19H,12-13H2,(H,26,28)/t19-/m1/s1
InChIKeyCABOFJFSONLXQK-LJQANCHMSA-N
XLogP3.62
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
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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Related Compounds

4-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 45221376
N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45234959
2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 45218019
3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 45223433
4-fluoro-N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92756967
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 45174089
4-fluoro-N-[(5-phenoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 46082466
N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitrobenzamide
CID 92757776
methyl 2-[[(4-fluorobenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46089367
4-butoxy-N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92757640
1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide
CID 97352135
N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]naphthalene-2-carboxamide
CID 92760795

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide (CID 42349122) is 1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide is O=C(NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1)c1cc[n+]([O-])cc1.
What is the InChIKey of 1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide?
The InChIKey is CABOFJFSONLXQK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c23-22(24,25)31-18-3-1-2-15(11-18)16-4-5-20-17(10-16)12-19(30-20)13-26-21(28)14-6-8-27(29)9-7-14/h1-11,19H,12-13H2,(H,26,28)/t19-/m1/s1.
What are the key properties of 1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide?
1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide has a molecular weight of 430.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 42349122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).