[3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone

C21H22Cl3N3O2 — CID 57393458

IUPAC[3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CC(OC(c2ccc(Cl)c(Cl)c2)c2cccnc2Cl)C1
InChIInChI=1S/C21H22Cl3N3O2/c22-17-7-6-14(11-18(17)23)19(16-5-4-8-25-20(16)24)29-15-12-27(13-15)21(28)26-9-2-1-3-10-26/h4-8,11,15,19H,1-3,9-10,12-13H2
InChIKeyXZTLHZQHIQDIOX-UHFFFAOYSA-N
MW454.79 g/mol
LogP5.44
Rot. Bonds4

About [3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone

[3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 57393458) has the molecular formula C21H22Cl3N3O2 and a molecular weight of 454.79 g/mol. Its IUPAC name is [3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
PubChem CID57393458
Molecular FormulaC21H22Cl3N3O2
Molecular Weight454.79 g/mol
Exact Mass453.08
IUPAC Name[3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CC(OC(c2ccc(Cl)c(Cl)c2)c2cccnc2Cl)C1
InChIInChI=1S/C21H22Cl3N3O2/c22-17-7-6-14(11-18(17)23)19(16-5-4-8-25-20(16)24)29-15-12-27(13-15)21(28)26-9-2-1-3-10-26/h4-8,11,15,19H,1-3,9-10,12-13H2
InChIKeyXZTLHZQHIQDIOX-UHFFFAOYSA-N
XLogP5.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.79
LogP ≤ 55.44
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-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone (CID 57393458) is [3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)N1CC(OC(c2ccc(Cl)c(Cl)c2)c2cccnc2Cl)C1.
What is the InChIKey of [3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is XZTLHZQHIQDIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N3O2/c22-17-7-6-14(11-18(17)23)19(16-5-4-8-25-20(16)24)29-15-12-27(13-15)21(28)26-9-2-1-3-10-26/h4-8,11,15,19H,1-3,9-10,12-13H2.
What are the key properties of [3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
[3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 454.79 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 57393458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).