1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide

C21H29ClN4O3 — CID 162874755

IUPAC1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide
SMILESCC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C21H29ClN4O3/c1-2-14-13-26(21(29)17-3-7-24-18(22)11-17)10-6-16(14)12-19(27)25-8-4-15(5-9-25)20(23)28/h3,7,11,14-16H,2,4-6,8-10,12-13H2,1H3,(H2,23,28)/t14-,16+/m1/s1
InChIKeyQYUHPHCYRUZRCU-ZBFHGGJFSA-N
MW420.94 g/mol
LogP2.34
Rot. Bonds5

About 1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide

1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide (PubChem CID 162874755) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is 1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide
PubChem CID162874755
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide
SMILESCC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C21H29ClN4O3/c1-2-14-13-26(21(29)17-3-7-24-18(22)11-17)10-6-16(14)12-19(27)25-8-4-15(5-9-25)20(23)28/h3,7,11,14-16H,2,4-6,8-10,12-13H2,1H3,(H2,23,28)/t14-,16+/m1/s1
InChIKeyQYUHPHCYRUZRCU-ZBFHGGJFSA-N
XLogP2.34
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,N-diethylacetamide
CID 163072541
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-[(4-fluorophenyl)methyl]acetamide
CID 163062847
2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 11942993
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
CID 28959673
2-(1-benzoyl-3-ethylpiperidin-4-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 73148945
1-(2-chloropyridine-4-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 47124151
1-[2-[3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]acetyl]piperidine-4-carboxamide
CID 73149300
(2-chloro-4-pyridinyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 89194471
2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
CID 25312874
1-(2-methoxypyridine-4-carbonyl)piperidine-4-carboxamide
CID 84580487
(3-ethyl-4-hydroxypiperidin-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 106753502

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide (CID 162874755) is 1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide is CC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide?
The InChIKey is QYUHPHCYRUZRCU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-2-14-13-26(21(29)17-3-7-24-18(22)11-17)10-6-16(14)12-19(27)25-8-4-15(5-9-25)20(23)28/h3,7,11,14-16H,2,4-6,8-10,12-13H2,1H3,(H2,23,28)/t14-,16+/m1/s1.
What are the key properties of 1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide?
1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide has a molecular weight of 420.94 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 162874755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).