1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide

C17H22ClFN2O3 — CID 46943155

IUPAC1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide
SMILESCOCCNC(=O)C1(C)CCCN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H22ClFN2O3/c1-17(16(23)20-7-9-24-2)6-3-8-21(11-17)15(22)13-5-4-12(19)10-14(13)18/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,23)
InChIKeyCOAWRQWFAYKVRA-UHFFFAOYSA-N
MW356.83 g/mol
LogP2.48
Rot. Bonds5

About 1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide

1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide (PubChem CID 46943155) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.83 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide
PubChem CID46943155
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.83 g/mol
Exact Mass356.13
IUPAC Name1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide
SMILESCOCCNC(=O)C1(C)CCCN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H22ClFN2O3/c1-17(16(23)20-7-9-24-2)6-3-8-21(11-17)15(22)13-5-4-12(19)10-14(13)18/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,23)
InChIKeyCOAWRQWFAYKVRA-UHFFFAOYSA-N
XLogP2.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide (CID 46943155) is 1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide is COCCNC(=O)C1(C)CCCN(C(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of 1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide?
The InChIKey is COAWRQWFAYKVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c1-17(16(23)20-7-9-24-2)6-3-8-21(11-17)15(22)13-5-4-12(19)10-14(13)18/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,23).
What are the key properties of 1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide?
1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide has a molecular weight of 356.83 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorobenzoyl)-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 46943155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).