methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate

C22H25ClFNO2 — CID 67460615

IUPACmethyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate
SMILESCOC(=O)C(Cc1ccccc1)CN1CCC(F)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClFNO2/c1-27-21(26)18(15-17-5-3-2-4-6-17)16-25-13-11-22(24,12-14-25)19-7-9-20(23)10-8-19/h2-10,18H,11-16H2,1H3
InChIKeyVBVONEZJNCFIAV-UHFFFAOYSA-N
MW389.90 g/mol
LogP4.63
Rot. Bonds6

About methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate

methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate (PubChem CID 67460615) has the molecular formula C22H25ClFNO2 and a molecular weight of 389.90 g/mol. Its IUPAC name is methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate
PubChem CID67460615
Molecular FormulaC22H25ClFNO2
Molecular Weight389.90 g/mol
Exact Mass389.16
IUPAC Namemethyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate
SMILESCOC(=O)C(Cc1ccccc1)CN1CCC(F)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClFNO2/c1-27-21(26)18(15-17-5-3-2-4-6-17)16-25-13-11-22(24,12-14-25)19-7-9-20(23)10-8-19/h2-10,18H,11-16H2,1H3
InChIKeyVBVONEZJNCFIAV-UHFFFAOYSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44295975
(3S,4S)-Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10355644
[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate
CID 10493109
Methyl (3R,4R)-4-(4-chlorophenyl)-1-methyl-3-piperidinecarboxylate
CID 12972671
Methyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18623856
(+/-)-threo-N-(3-Chlorobenzyl)methylphenidate
CID 52943751
(+/-)-threo-N-Benzyl-3''-chloromethylphenidate
CID 52945094
(+/-)-threo-N-(2-Chlorobenzyl)methylphenidate
CID 52945289
(+/-)-threo-N-(4-Chlorobenzyl)methylphenidate
CID 52949753
[(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10359867
[(2S)-1-fluoropropan-2-yl] (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10593212
3-(4-Chloro-phenyl)-6-methyl-6-aza-bicyclo[3.2.2]nonane-4-carboxylic acid isopropyl ester
CID 44372825

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate?
The IUPAC name of methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate (CID 67460615) is methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate?
The canonical SMILES for methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate is COC(=O)C(Cc1ccccc1)CN1CCC(F)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate?
The InChIKey is VBVONEZJNCFIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO2/c1-27-21(26)18(15-17-5-3-2-4-6-17)16-25-13-11-22(24,12-14-25)19-7-9-20(23)10-8-19/h2-10,18H,11-16H2,1H3.
What are the key properties of methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate?
methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate has a molecular weight of 389.90 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate is sourced from PubChem (CID 67460615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).