1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid

C18H18FN3O4 — CID 122106489

IUPAC1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2ccc([N+](=O)[O-])c(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C18H18FN3O4/c1-11-8-13(18(23)24)10-21(9-11)16-7-6-15(22(25)26)17(20-16)12-2-4-14(19)5-3-12/h2-7,11,13H,8-10H2,1H3,(H,23,24)
InChIKeyLVFDDJMPPZSXFR-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.34
Rot. Bonds4

About 1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid

1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106489) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122106489
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2ccc([N+](=O)[O-])c(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C18H18FN3O4/c1-11-8-13(18(23)24)10-21(9-11)16-7-6-15(22(25)26)17(20-16)12-2-4-14(19)5-3-12/h2-7,11,13H,8-10H2,1H3,(H,23,24)
InChIKeyLVFDDJMPPZSXFR-UHFFFAOYSA-N
XLogP3.34
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122051682
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitropyridin-2-amine
CID 99718980
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitropyridin-2-amine
CID 99718979
1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119652
1-methyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133407191
1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106703
N,N-dimethyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine-1-carboxamide
CID 133409262
1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid
CID 122106600
1-(3-ethoxycarbonyl-4-nitrophenyl)-5-methylpiperidine-3-carboxylic acid
CID 122106954
1-(6-amino-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79825655
4-(5-nitro-6-phenyl-2-pyridinyl)morpholine
CID 133407232
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125464

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid (CID 122106489) is 1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(c2ccc([N+](=O)[O-])c(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of 1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is LVFDDJMPPZSXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-11-8-13(18(23)24)10-21(9-11)16-7-6-15(22(25)26)17(20-16)12-2-4-14(19)5-3-12/h2-7,11,13H,8-10H2,1H3,(H,23,24).
What are the key properties of 1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid?
1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 359.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).