[3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone

C21H23Cl2N3O2 — CID 57396959

IUPAC[3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CC(OC(c2cccc(Cl)c2)c2cccnc2Cl)C1
InChIInChI=1S/C21H23Cl2N3O2/c22-16-7-4-6-15(12-16)19(18-8-5-9-24-20(18)23)28-17-13-26(14-17)21(27)25-10-2-1-3-11-25/h4-9,12,17,19H,1-3,10-11,13-14H2
InChIKeyZKRZIFDRMIOIOH-UHFFFAOYSA-N
MW420.34 g/mol
LogP4.78
Rot. Bonds4

About [3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone

[3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 57396959) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is [3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
PubChem CID57396959
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name[3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CC(OC(c2cccc(Cl)c2)c2cccnc2Cl)C1
InChIInChI=1S/C21H23Cl2N3O2/c22-16-7-4-6-15(12-16)19(18-8-5-9-24-20(18)23)28-17-13-26(14-17)21(27)25-10-2-1-3-11-25/h4-9,12,17,19H,1-3,10-11,13-14H2
InChIKeyZKRZIFDRMIOIOH-UHFFFAOYSA-N
XLogP4.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone (CID 57396959) is [3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)N1CC(OC(c2cccc(Cl)c2)c2cccnc2Cl)C1.
What is the InChIKey of [3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is ZKRZIFDRMIOIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c22-16-7-4-6-15(12-16)19(18-8-5-9-24-20(18)23)28-17-13-26(14-17)21(27)25-10-2-1-3-11-25/h4-9,12,17,19H,1-3,10-11,13-14H2.
What are the key properties of [3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
[3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 420.34 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 57396959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).