2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone

C23H21Cl2N3O2 — CID 45488755

IUPAC2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(COC(c1ccccc1)c1c(Cl)cncc1Cl)N1CCC(c2ccccn2)C1
InChIInChI=1S/C23H21Cl2N3O2/c24-18-12-26-13-19(25)22(18)23(16-6-2-1-3-7-16)30-15-21(29)28-11-9-17(14-28)20-8-4-5-10-27-20/h1-8,10,12-13,17,23H,9,11,14-15H2
InChIKeyNKVKGRYIZBXLPJ-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.91
Rot. Bonds6

About 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone

2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 45488755) has the molecular formula C23H21Cl2N3O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone
PubChem CID45488755
Molecular FormulaC23H21Cl2N3O2
Molecular Weight442.35 g/mol
Exact Mass441.10
IUPAC Name2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(COC(c1ccccc1)c1c(Cl)cncc1Cl)N1CCC(c2ccccn2)C1
InChIInChI=1S/C23H21Cl2N3O2/c24-18-12-26-13-19(25)22(18)23(16-6-2-1-3-7-16)30-15-21(29)28-11-9-17(14-28)20-8-4-5-10-27-20/h1-8,10,12-13,17,23H,9,11,14-15H2
InChIKeyNKVKGRYIZBXLPJ-UHFFFAOYSA-N
XLogP4.91
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone (CID 45488755) is 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone is O=C(COC(c1ccccc1)c1c(Cl)cncc1Cl)N1CCC(c2ccccn2)C1.
What is the InChIKey of 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is NKVKGRYIZBXLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2/c24-18-12-26-13-19(25)22(18)23(16-6-2-1-3-7-16)30-15-21(29)28-11-9-17(14-28)20-8-4-5-10-27-20/h1-8,10,12-13,17,23H,9,11,14-15H2.
What are the key properties of 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone?
2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 442.35 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 45488755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).