1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide

C21H30ClFN2O4 — CID 176701492

IUPAC1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide
SMILESCC(C)c1ccc(F)cc1OCCOCCNC(=O)C1CCCN(C(=O)CCl)C1
InChIInChI=1S/C21H30ClFN2O4/c1-15(2)18-6-5-17(23)12-19(18)29-11-10-28-9-7-24-21(27)16-4-3-8-25(14-16)20(26)13-22/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3,(H,24,27)
InChIKeySPPWSNYGDPGZOA-UHFFFAOYSA-N
MW428.93 g/mol
LogP2.94
Rot. Bonds10

About 1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide

1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide (PubChem CID 176701492) has the molecular formula C21H30ClFN2O4 and a molecular weight of 428.93 g/mol. Its IUPAC name is 1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide
PubChem CID176701492
Molecular FormulaC21H30ClFN2O4
Molecular Weight428.93 g/mol
Exact Mass428.19
IUPAC Name1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide
SMILESCC(C)c1ccc(F)cc1OCCOCCNC(=O)C1CCCN(C(=O)CCl)C1
InChIInChI=1S/C21H30ClFN2O4/c1-15(2)18-6-5-17(23)12-19(18)29-11-10-28-9-7-24-21(27)16-4-3-8-25(14-16)20(26)13-22/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3,(H,24,27)
InChIKeySPPWSNYGDPGZOA-UHFFFAOYSA-N
XLogP2.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-difluoro-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]cyclobutane-1-carboxamide
CID 176700307
3,3-difluoro-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]cyclobutane-1-carboxamide;ethane
CID 176701242
(1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate
CID 176700276
(3S)-N-[3-(4-fluorophenoxy)propyl]-1-propanoylpiperidine-3-carboxamide
CID 95158709
1-[2-(2-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122001774
1-(benzenesulfonyl)-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165365
(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen
CID 176700782
N-(2-aminoethyl)-1-[3-(2-fluorophenoxy)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119480114
N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]cyclohexanecarboxamide
CID 176700331
1-[2-(4-fluorophenyl)acetyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]piperidine-3-carboxamide
CID 55748663
1-(3-phenoxypropanoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxamide
CID 55965390
N-(2-aminoethyl)-1-[3-(3-fluorophenyl)butanoyl]piperidine-3-carboxamide
CID 119480418

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide (CID 176701492) is 1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide is CC(C)c1ccc(F)cc1OCCOCCNC(=O)C1CCCN(C(=O)CCl)C1.
What is the InChIKey of 1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide?
The InChIKey is SPPWSNYGDPGZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFN2O4/c1-15(2)18-6-5-17(23)12-19(18)29-11-10-28-9-7-24-21(27)16-4-3-8-25(14-16)20(26)13-22/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3,(H,24,27).
What are the key properties of 1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide?
1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide has a molecular weight of 428.93 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 176701492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).