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

C21H23ClFN3O2 — CID 57398702

IUPAC[3-[(2-chloro-3-pyridinyl)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CC(OC(c2ccc(F)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C21H23ClFN3O2/c22-20-18(5-4-10-24-20)19(15-6-8-16(23)9-7-15)28-17-13-26(14-17)21(27)25-11-2-1-3-12-25/h4-10,17,19H,1-3,11-14H2
InChIKeyMAPMANCRSZAYIX-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.27
Rot. Bonds4

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

[3-[(2-chloro-3-pyridinyl)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 57398702) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is [3-[(2-chloro-3-pyridinyl)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(2-chloro-3-pyridinyl)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
PubChem CID57398702
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name[3-[(2-chloro-3-pyridinyl)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CC(OC(c2ccc(F)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C21H23ClFN3O2/c22-20-18(5-4-10-24-20)19(15-6-8-16(23)9-7-15)28-17-13-26(14-17)21(27)25-11-2-1-3-12-25/h4-10,17,19H,1-3,11-14H2
InChIKeyMAPMANCRSZAYIX-UHFFFAOYSA-N
XLogP4.27
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.27
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)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[(2-chloro-3-pyridinyl)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone (CID 57398702) is [3-[(2-chloro-3-pyridinyl)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[(2-chloro-3-pyridinyl)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[(2-chloro-3-pyridinyl)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)N1CC(OC(c2ccc(F)cc2)c2cccnc2Cl)C1.
What is the InChIKey of [3-[(2-chloro-3-pyridinyl)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is MAPMANCRSZAYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c22-20-18(5-4-10-24-20)19(15-6-8-16(23)9-7-15)28-17-13-26(14-17)21(27)25-11-2-1-3-12-25/h4-10,17,19H,1-3,11-14H2.
What are the key properties of [3-[(2-chloro-3-pyridinyl)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
[3-[(2-chloro-3-pyridinyl)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 403.89 g/mol, XLogP of 4.27, 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)-(4-fluorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 57398702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).