4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid

C22H25ClFNO4 — CID 155725099

IUPAC4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid
SMILESCCN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1.O=CO
InChIInChI=1S/C21H23ClFNO2.CH2O2/c1-3-24-11-9-14(10-12-24)16-5-4-6-19-20(16)26-21(2,25-19)17-8-7-15(22)13-18(17)23;2-1-3/h4-8,13-14H,3,9-12H2,1-2H3;1H,(H,2,3)
InChIKeyQOFRNUNLQOVGNQ-UHFFFAOYSA-N
MW421.90 g/mol
LogP5.02
Rot. Bonds3

About 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid

4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid (PubChem CID 155725099) has the molecular formula C22H25ClFNO4 and a molecular weight of 421.90 g/mol. Its IUPAC name is 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid.

Molecular Properties

Compound Name4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid
PubChem CID155725099
Molecular FormulaC22H25ClFNO4
Molecular Weight421.90 g/mol
Exact Mass421.15
IUPAC Name4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid
SMILESCCN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1.O=CO
InChIInChI=1S/C21H23ClFNO2.CH2O2/c1-3-24-11-9-14(10-12-24)16-5-4-6-19-20(16)26-21(2,25-19)17-8-7-15(22)13-18(17)23;2-1-3/h4-8,13-14H,3,9-12H2,1-2H3;1H,(H,2,3)
InChIKeyQOFRNUNLQOVGNQ-UHFFFAOYSA-N
XLogP5.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.90
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid
CID 168817241
(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 168817278
5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine
CID 175927155
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide
CID 168875155
(Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid
CID 166074591
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole
CID 175909012
(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 168817293
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 146609000
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)imidazo[4,5-c]pyridazine-3-carboxylic acid
CID 170428215
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid
CID 168817332
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid
CID 146609169
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 174191293

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid?
The IUPAC name of 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid (CID 155725099) is 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid.
What is the SMILES notation for 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid?
The canonical SMILES for 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid is CCN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1.O=CO.
What is the InChIKey of 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid?
The InChIKey is QOFRNUNLQOVGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO2.CH2O2/c1-3-24-11-9-14(10-12-24)16-5-4-6-19-20(16)26-21(2,25-19)17-8-7-15(22)13-18(17)23;2-1-3/h4-8,13-14H,3,9-12H2,1-2H3;1H,(H,2,3).
What are the key properties of 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid?
4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid has a molecular weight of 421.90 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid is sourced from PubChem (CID 155725099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).