(3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone

C24H21FN2O3 — CID 42241584

IUPAC(3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C24H21FN2O3/c25-22-14-18(10-11-21(22)17-6-2-1-3-7-17)23(28)19-8-4-12-26(15-19)24(29)20-9-5-13-27(30)16-20/h1-3,5-7,9-11,13-14,16,19H,4,8,12,15H2/t19-/m1/s1
InChIKeyTUHITRLASYPNNK-LJQANCHMSA-N
MW404.44 g/mol
LogP3.86
Rot. Bonds4

About (3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone

(3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone (PubChem CID 42241584) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is (3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone
PubChem CID42241584
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name(3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C24H21FN2O3/c25-22-14-18(10-11-21(22)17-6-2-1-3-7-17)23(28)19-8-4-12-26(15-19)24(29)20-9-5-13-27(30)16-20/h1-3,5-7,9-11,13-14,16,19H,4,8,12,15H2/t19-/m1/s1
InChIKeyTUHITRLASYPNNK-LJQANCHMSA-N
XLogP3.86
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 45205195
[(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 42147812
1-[4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 45206143
(3R)-3-(3-fluoro-4-phenylbenzoyl)-N-propylpiperidine-1-carboxamide
CID 26393022
(3-fluoro-4-phenylphenyl)-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 25490028
[2-[(3S)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-oxoethyl]urea
CID 95709449
N-(2,6-dimethylphenyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
CID 45241693
cyclopentyl-(3-fluoro-4-phenylphenyl)methanone
CID 146006711
[(3S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone
CID 25283984
3-[(3S)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-N-methylpropanamide
CID 95525253
(3-fluoro-4-phenylphenyl)-[(3S)-1-(7-methylimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]methanone
CID 42595705
ethyl 2-[[(3S)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]amino]acetate
CID 26406608

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of (3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone (CID 42241584) is (3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for (3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for (3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone is O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C(=O)c2ccc[n+]([O-])c2)C1.
What is the InChIKey of (3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone?
The InChIKey is TUHITRLASYPNNK-LJQANCHMSA-N. The full InChI is InChI=1S/C24H21FN2O3/c25-22-14-18(10-11-21(22)17-6-2-1-3-7-17)23(28)19-8-4-12-26(15-19)24(29)20-9-5-13-27(30)16-20/h1-3,5-7,9-11,13-14,16,19H,4,8,12,15H2/t19-/m1/s1.
What are the key properties of (3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone?
(3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone has a molecular weight of 404.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 42241584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).