methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate

C22H23ClFNO2 — CID 21019973

IUPACmethyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C/C=C(/c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClFNO2/c1-27-22(26)21-4-2-3-14-25(21)15-13-20(16-5-9-18(23)10-6-16)17-7-11-19(24)12-8-17/h5-13,21H,2-4,14-15H2,1H3/b20-13+
InChIKeyBJQZNEIJNYSGFV-DEDYPNTBSA-N
MW387.88 g/mol
LogP4.94
Rot. Bonds5

About methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate

methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate (PubChem CID 21019973) has the molecular formula C22H23ClFNO2 and a molecular weight of 387.88 g/mol. Its IUPAC name is methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate
PubChem CID21019973
Molecular FormulaC22H23ClFNO2
Molecular Weight387.88 g/mol
Exact Mass387.14
IUPAC Namemethyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C/C=C(/c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClFNO2/c1-27-22(26)21-4-2-3-14-25(21)15-13-20(16-5-9-18(23)10-6-16)17-7-11-19(24)12-8-17/h5-13,21H,2-4,14-15H2,1H3/b20-13+
InChIKeyBJQZNEIJNYSGFV-DEDYPNTBSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.88
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-3-(4-chlorophenyl)-2-(dibenzylamino)propanoate
CID 168289633
1-Piperidineacetic acid, alpha-(p-chlorobenzyl)-, methyl ester, hydrobromide
CID 201851
Ethyl 1-(2-chloro-6-fluorobenzyl)-2-piperidinecarboxylate
CID 5333483
Methyl 3-(4-chlorophenyl)-2-piperidin-1-ylpropanoate
CID 201852
N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)3-hydroxypropyl]pipecolic acid methyl ester
CID 16004955
Ethyl 1-[2-(4-chlorophenyl)-2-fluoroacetyl]piperidine-2-carboxylate
CID 19908856
Methyl 1-[3,3-bis(4-fluorophenyl)propyl]piperidine-2-carboxylate
CID 21019974
Methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate
CID 21019978
N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]pipecolic acid methyl ester
CID 53685622
Ethyl 1-[2-(4-chloro-2-fluorophenyl)acetyl]piperidine-2-carboxylate
CID 53761811
Ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-2-carboxylate
CID 54053610
Methyl 2-benzyl-3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propanoate
CID 67460615

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate (CID 21019973) is methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1C/C=C(/c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate?
The InChIKey is BJQZNEIJNYSGFV-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H23ClFNO2/c1-27-22(26)21-4-2-3-14-25(21)15-13-20(16-5-9-18(23)10-6-16)17-7-11-19(24)12-8-17/h5-13,21H,2-4,14-15H2,1H3/b20-13+.
What are the key properties of methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate?
methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate has a molecular weight of 387.88 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(Z)-3-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]piperidine-2-carboxylate is sourced from PubChem (CID 21019973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).