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

C22H19F4N3O3 — CID 59539605

IUPAC3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cn3)cc(C(O)C(F)(F)F)c2)c[n+]1[O-]
InChIInChI=1S/C22H19F4N3O3/c1-12-3-4-14(11-29(12)32)13(2)28-21(31)17-8-15(19-6-5-18(23)10-27-19)7-16(9-17)20(30)22(24,25)26/h3-11,13,20,30H,1-2H3,(H,28,31)/t13-,20?/m1/s1
InChIKeyBPAKQVVZJDMBKJ-CRIUFTBBSA-N
MW449.40 g/mol
LogP3.92
Rot. Bonds5

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

3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (PubChem CID 59539605) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
PubChem CID59539605
Molecular FormulaC22H19F4N3O3
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC Name3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cn3)cc(C(O)C(F)(F)F)c2)c[n+]1[O-]
InChIInChI=1S/C22H19F4N3O3/c1-12-3-4-14(11-29(12)32)13(2)28-21(31)17-8-15(19-6-5-18(23)10-27-19)7-16(9-17)20(30)22(24,25)26/h3-11,13,20,30H,1-2H3,(H,28,31)/t13-,20?/m1/s1
InChIKeyBPAKQVVZJDMBKJ-CRIUFTBBSA-N
XLogP3.92
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.92
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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Related Compounds

3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 138714371
3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 138714346
N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide
CID 86657034
3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 59539723
6-(4-fluorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 93070978
3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 163993179
3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 59539759
3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 59539601
3-[hydroxy(1,3-thiazol-2-yl)methyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 58188000
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
3-[hydroxy(pyridin-2-yl)methyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 58188017
N-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 138714489

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-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-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (CID 59539605) is 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-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-(6-methyl-1-oxidopyridin-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-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is Cc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cn3)cc(C(O)C(F)(F)F)c2)c[n+]1[O-].
What is the InChIKey of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The InChIKey is BPAKQVVZJDMBKJ-CRIUFTBBSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c1-12-3-4-14(11-29(12)32)13(2)28-21(31)17-8-15(19-6-5-18(23)10-27-19)7-16(9-17)20(30)22(24,25)26/h3-11,13,20,30H,1-2H3,(H,28,31)/t13-,20?/m1/s1.
What are the key properties of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide has a molecular weight of 449.40 g/mol, XLogP of 3.92, 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-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 59539605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).