2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide

C20H21Cl2N3O3 — CID 125000182

IUPAC2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide
SMILESNC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2cccnc2Cl)C1
InChIInChI=1S/C20H21Cl2N3O3/c21-14-4-6-15(7-5-14)28-13-20(11-17(23)26)8-2-10-25(12-20)19(27)16-3-1-9-24-18(16)22/h1,3-7,9H,2,8,10-13H2,(H2,23,26)/t20-/m0/s1
InChIKeyRUBOGCBZGFLTBH-FQEVSTJZSA-N
MW422.31 g/mol
LogP3.57
Rot. Bonds6

About 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide

2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide (PubChem CID 125000182) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide
PubChem CID125000182
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide
SMILESNC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2cccnc2Cl)C1
InChIInChI=1S/C20H21Cl2N3O3/c21-14-4-6-15(7-5-14)28-13-20(11-17(23)26)8-2-10-25(12-20)19(27)16-3-1-9-24-18(16)22/h1,3-7,9H,2,8,10-13H2,(H2,23,26)/t20-/m0/s1
InChIKeyRUBOGCBZGFLTBH-FQEVSTJZSA-N
XLogP3.57
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.57
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-[1-(4-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]acetamide
CID 110080510
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 125011059
2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081518
2-[(3R)-1-(2-methoxybenzoyl)-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124960724
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
CID 124944696
2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide
CID 124992539
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125025759
2-[3-[(3-chlorophenoxy)methyl]-1-(pyrazine-2-carbonyl)piperidin-3-yl]acetamide
CID 110079451
2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
CID 124943289
2-[(3R)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 125024237
2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080234

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide (CID 125000182) is 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide is NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2cccnc2Cl)C1.
What is the InChIKey of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide?
The InChIKey is RUBOGCBZGFLTBH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c21-14-4-6-15(7-5-14)28-13-20(11-17(23)26)8-2-10-25(12-20)19(27)16-3-1-9-24-18(16)22/h1,3-7,9H,2,8,10-13H2,(H2,23,26)/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide?
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide has a molecular weight of 422.31 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 125000182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).