2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

C22H25ClFN3O2 — CID 163062847

IUPAC2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H25ClFN3O2/c1-2-16-14-27(22(29)18-7-9-25-20(23)11-18)10-8-17(16)12-21(28)26-13-15-3-5-19(24)6-4-15/h3-7,9,11,16-17H,2,8,10,12-14H2,1H3,(H,26,28)/t16-,17+/m1/s1
InChIKeyQGTOFJLHFCFPDO-SJORKVTESA-N
MW417.91 g/mol
LogP4.07
Rot. Bonds6

About 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 163062847) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID163062847
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Name2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H25ClFN3O2/c1-2-16-14-27(22(29)18-7-9-25-20(23)11-18)10-8-17(16)12-21(28)26-13-15-3-5-19(24)6-4-15/h3-7,9,11,16-17H,2,8,10,12-14H2,1H3,(H,26,28)/t16-,17+/m1/s1
InChIKeyQGTOFJLHFCFPDO-SJORKVTESA-N
XLogP4.07
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide 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

2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 11942993
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide
CID 162812191
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide
CID 163072541
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetamide
CID 11941275
1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide
CID 162874755
2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 11912525
2-[(3R,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 11912039
2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 11912308
N-cyclopropyl-2-[3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetamide
CID 73139183
2-(1-benzoyl-3-ethylpiperidin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 73147830
2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40780267
3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 42214289

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 163062847) is 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is CC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is QGTOFJLHFCFPDO-SJORKVTESA-N. The full InChI is InChI=1S/C22H25ClFN3O2/c1-2-16-14-27(22(29)18-7-9-25-20(23)11-18)10-8-17(16)12-21(28)26-13-15-3-5-19(24)6-4-15/h3-7,9,11,16-17H,2,8,10,12-14H2,1H3,(H,26,28)/t16-,17+/m1/s1.
What are the key properties of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 417.91 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 163062847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).