1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide

C21H23Cl2FN2O — CID 46776271

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H23Cl2FN2O/c1-14(16-3-5-18(24)6-4-16)25-21(27)17-8-10-26(11-9-17)13-15-2-7-19(22)20(23)12-15/h2-7,12,14,17H,8-11,13H2,1H3,(H,25,27)
InChIKeyMCXRZRORBMVINZ-UHFFFAOYSA-N
MW409.33 g/mol
LogP5.22
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide

1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide (PubChem CID 46776271) has the molecular formula C21H23Cl2FN2O and a molecular weight of 409.33 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
PubChem CID46776271
Molecular FormulaC21H23Cl2FN2O
Molecular Weight409.33 g/mol
Exact Mass408.12
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H23Cl2FN2O/c1-14(16-3-5-18(24)6-4-16)25-21(27)17-8-10-26(11-9-17)13-15-2-7-19(22)20(23)12-15/h2-7,12,14,17H,8-11,13H2,1H3,(H,25,27)
InChIKeyMCXRZRORBMVINZ-UHFFFAOYSA-N
XLogP5.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.33
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide (CID 46776271) is 1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide is CC(NC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is MCXRZRORBMVINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O/c1-14(16-3-5-18(24)6-4-16)25-21(27)17-8-10-26(11-9-17)13-15-2-7-19(22)20(23)12-15/h2-7,12,14,17H,8-11,13H2,1H3,(H,25,27).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 409.33 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 46776271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).