[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium

C21H22FN4O5+ — CID 154505763

IUPAC[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium
SMILES[H]/N=C(/N=C(\[OH2+])c1ccc(N2CCCCC2C)c([N+](=O)[O-])c1)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C21H21FN4O5/c1-12-4-2-3-9-25(12)17-8-6-14(11-18(17)26(30)31)20(27)24-19(23)13-5-7-15(21(28)29)16(22)10-13/h5-8,10-12H,2-4,9H2,1H3,(H,28,29)(H2,23,24,27)/p+1
InChIKeyFCGVFVYMSBLSKZ-UHFFFAOYSA-O
MW429.43 g/mol
LogP3.31
Rot. Bonds5

About [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium

[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium (PubChem CID 154505763) has the molecular formula C21H22FN4O5+ and a molecular weight of 429.43 g/mol. Its IUPAC name is [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium.

Molecular Properties

Compound Name[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium
PubChem CID154505763
Molecular FormulaC21H22FN4O5+
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium
SMILES[H]/N=C(/N=C(\[OH2+])c1ccc(N2CCCCC2C)c([N+](=O)[O-])c1)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C21H21FN4O5/c1-12-4-2-3-9-25(12)17-8-6-14(11-18(17)26(30)31)20(27)24-19(23)13-5-7-15(21(28)29)16(22)10-13/h5-8,10-12H,2-4,9H2,1H3,(H,28,29)(H2,23,24,27)/p+1
InChIKeyFCGVFVYMSBLSKZ-UHFFFAOYSA-O
XLogP3.31
TPSA142.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 87433394
2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid
CID 107935752
[3-fluoro-4-[(2S)-2-methylpiperidin-1-yl]phenyl]-phenylmethanone
CID 702752
1-[3-fluoro-4-[4-[2-(2-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11259908
N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 40862482
1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one
CID 7442148
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
3-fluoro-N'-hydroxy-4-(2-methylpiperidin-1-yl)benzenecarboximidamide
CID 43658120
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133377343

Frequently Asked Questions

What is the IUPAC name of [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium?
The IUPAC name of [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium (CID 154505763) is [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium.
What is the SMILES notation for [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium?
The canonical SMILES for [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium is [H]/N=C(/N=C(\[OH2+])c1ccc(N2CCCCC2C)c([N+](=O)[O-])c1)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium?
The InChIKey is FCGVFVYMSBLSKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21FN4O5/c1-12-4-2-3-9-25(12)17-8-6-14(11-18(17)26(30)31)20(27)24-19(23)13-5-7-15(21(28)29)16(22)10-13/h5-8,10-12H,2-4,9H2,1H3,(H,28,29)(H2,23,24,27)/p+1.
What are the key properties of [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium?
[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium has a molecular weight of 429.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium is sourced from PubChem (CID 154505763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).