methyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride

C26H25Cl3F2N2O4 — CID 158043795

IUPACmethyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCNC(c2ccc(Cl)c(F)c2)C1.COC(=O)c1ccnc(-c2ccc(Cl)c(F)c2)c1.Cl
InChIInChI=1S/C13H15ClFNO2.C13H9ClFNO2.ClH/c2*1-18-13(17)9-4-5-16-12(7-9)8-2-3-10(14)11(15)6-8;/h2-3,6,9,12,16H,4-5,7H2,1H3;2-7H,1H3;1H
InChIKeyFIQZKYWWDRQHQQ-UHFFFAOYSA-N
MW573.85 g/mol
LogP6.44
Rot. Bonds4

About methyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride

methyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride (PubChem CID 158043795) has the molecular formula C26H25Cl3F2N2O4 and a molecular weight of 573.85 g/mol. Its IUPAC name is methyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride
PubChem CID158043795
Molecular FormulaC26H25Cl3F2N2O4
Molecular Weight573.85 g/mol
Exact Mass572.08
IUPAC Namemethyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCNC(c2ccc(Cl)c(F)c2)C1.COC(=O)c1ccnc(-c2ccc(Cl)c(F)c2)c1.Cl
InChIInChI=1S/C13H15ClFNO2.C13H9ClFNO2.ClH/c2*1-18-13(17)9-4-5-16-12(7-9)8-2-3-10(14)11(15)6-8;/h2-3,6,9,12,16H,4-5,7H2,1H3;2-7H,1H3;1H
InChIKeyFIQZKYWWDRQHQQ-UHFFFAOYSA-N
XLogP6.44
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.85
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate
CID 66731831
methyl 2-(4-chloro-3,5-difluorophenyl)pyridine-4-carboxylate;hydrochloride
CID 66732376
methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate
CID 139381558
methyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 66732503
methyl (2S,4R)-2-phenylpiperidine-4-carboxylate
CID 51441743
methyl 2-(2-fluorophenyl)piperidine-4-carboxylate
CID 105498960
methyl 2-[(2S)-piperidin-2-yl]pyridine-4-carboxylate
CID 131408297
methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate
CID 134636687
methyl 2-(4-ethylphenyl)pyridine-4-carboxylate
CID 172552381
methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate
CID 51432981
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004
methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride (CID 158043795) is methyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride is COC(=O)C1CCNC(c2ccc(Cl)c(F)c2)C1.COC(=O)c1ccnc(-c2ccc(Cl)c(F)c2)c1.Cl.
What is the InChIKey of methyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride?
The InChIKey is FIQZKYWWDRQHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2.C13H9ClFNO2.ClH/c2*1-18-13(17)9-4-5-16-12(7-9)8-2-3-10(14)11(15)6-8;/h2-3,6,9,12,16H,4-5,7H2,1H3;2-7H,1H3;1H.
What are the key properties of methyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride?
methyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride has a molecular weight of 573.85 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-3-fluorophenyl)piperidine-4-carboxylate;methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate;hydrochloride is sourced from PubChem (CID 158043795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).