4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid

C25H28F2N4O8 — CID 87433394

IUPAC4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid
SMILESCC1CCCCN1c1ccc(C(=O)O)cc1[N+](=O)[O-].O=C(O)c1ccc(N2CCCC(F)(F)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4.C12H12F2N2O4/c1-9-4-2-3-7-14(9)11-6-5-10(13(16)17)8-12(11)15(18)19;13-12(14)4-1-5-15(7-12)9-3-2-8(11(17)18)6-10(9)16(19)20/h5-6,8-9H,2-4,7H2,1H3,(H,16,17);2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyRGXZDBCBRKHPOH-UHFFFAOYSA-N
MW550.52 g/mol
LogP5.20
Rot. Bonds6

About 4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid

4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid (PubChem CID 87433394) has the molecular formula C25H28F2N4O8 and a molecular weight of 550.52 g/mol. Its IUPAC name is 4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid
PubChem CID87433394
Molecular FormulaC25H28F2N4O8
Molecular Weight550.52 g/mol
Exact Mass550.19
IUPAC Name4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid
SMILESCC1CCCCN1c1ccc(C(=O)O)cc1[N+](=O)[O-].O=C(O)c1ccc(N2CCCC(F)(F)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4.C12H12F2N2O4/c1-9-4-2-3-7-14(9)11-6-5-10(13(16)17)8-12(11)15(18)19;13-12(14)4-1-5-15(7-12)9-3-2-8(11(17)18)6-10(9)16(19)20/h5-6,8-9H,2-4,7H2,1H3,(H,16,17);2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyRGXZDBCBRKHPOH-UHFFFAOYSA-N
XLogP5.20
TPSA167.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3,3-difluoro-1-(4-fluoro-2-nitrophenyl)piperidine
CID 86810649
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid
CID 138986330
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
N-cyclopropyl-N-(4-methylcyclohexyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55594956
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 115871453
4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 87122189
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 40862482
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid?
The IUPAC name of 4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid (CID 87433394) is 4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid is CC1CCCCN1c1ccc(C(=O)O)cc1[N+](=O)[O-].O=C(O)c1ccc(N2CCCC(F)(F)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid?
The InChIKey is RGXZDBCBRKHPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4.C12H12F2N2O4/c1-9-4-2-3-7-14(9)11-6-5-10(13(16)17)8-12(11)15(18)19;13-12(14)4-1-5-15(7-12)9-3-2-8(11(17)18)6-10(9)16(19)20/h5-6,8-9H,2-4,7H2,1H3,(H,16,17);2-3,6H,1,4-5,7H2,(H,17,18).
What are the key properties of 4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid?
4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid has a molecular weight of 550.52 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid is sourced from PubChem (CID 87433394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).