2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide

C26H28ClN3O2 — CID 11942993

IUPAC2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide
SMILESCC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)NCc1cccc2ccccc12
InChIInChI=1S/C26H28ClN3O2/c1-2-18-17-30(26(32)21-10-12-28-24(27)14-21)13-11-20(18)15-25(31)29-16-22-8-5-7-19-6-3-4-9-23(19)22/h3-10,12,14,18,20H,2,11,13,15-17H2,1H3,(H,29,31)/t18-,20-/m0/s1
InChIKeySAJGEZMKTZTWTL-ICSRJNTNSA-N
MW449.98 g/mol
LogP5.08
Rot. Bonds6

About 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide

2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide (PubChem CID 11942993) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide
PubChem CID11942993
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide
SMILESCC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)NCc1cccc2ccccc12
InChIInChI=1S/C26H28ClN3O2/c1-2-18-17-30(26(32)21-10-12-28-24(27)14-21)13-11-20(18)15-25(31)29-16-22-8-5-7-19-6-3-4-9-23(19)22/h3-10,12,14,18,20H,2,11,13,15-17H2,1H3,(H,29,31)/t18-,20-/m0/s1
InChIKeySAJGEZMKTZTWTL-ICSRJNTNSA-N
XLogP5.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 163062847
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
1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide
CID 162874755
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
2-[3-ethyl-1-(pyridine-3-carbonyl)piperidin-4-yl]-N-naphthalen-1-ylacetamide
CID 74736422
2-(1-benzoyl-3-ethylpiperidin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 73147830
2-[(3S,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 163162329
2-[(3S,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-N-cyclohexylacetamide
CID 162804419
2-[(3R,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-N-cyclohexylacetamide
CID 11912038
2-(1-benzoyl-3-ethylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 163182330

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide?
The IUPAC name of 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide (CID 11942993) is 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide?
The canonical SMILES for 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide is CC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)NCc1cccc2ccccc12.
What is the InChIKey of 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide?
The InChIKey is SAJGEZMKTZTWTL-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-2-18-17-30(26(32)21-10-12-28-24(27)14-21)13-11-20(18)15-25(31)29-16-22-8-5-7-19-6-3-4-9-23(19)22/h3-10,12,14,18,20H,2,11,13,15-17H2,1H3,(H,29,31)/t18-,20-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide?
2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide has a molecular weight of 449.98 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide is sourced from PubChem (CID 11942993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).