(3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone

C23H20F3N3O — CID 66872758

IUPAC(3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone
SMILESO=C(c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3ccc(F)nc3)CC2)cn1
InChIInChI=1S/C23H20F3N3O/c24-19-4-2-17(11-20(19)25)23(30)21-5-1-15(12-27-21)14-29-9-7-16(8-10-29)18-3-6-22(26)28-13-18/h1-6,11-13,16H,7-10,14H2
InChIKeyIASTXGQQVZJSMB-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.50
Rot. Bonds5

About (3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone

(3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone (PubChem CID 66872758) has the molecular formula C23H20F3N3O and a molecular weight of 411.43 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone
PubChem CID66872758
Molecular FormulaC23H20F3N3O
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name(3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone
SMILESO=C(c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3ccc(F)nc3)CC2)cn1
InChIInChI=1S/C23H20F3N3O/c24-19-4-2-17(11-20(19)25)23(30)21-5-1-15(12-27-21)14-29-9-7-16(8-10-29)18-3-6-22(26)28-13-18/h1-6,11-13,16H,7-10,14H2
InChIKeyIASTXGQQVZJSMB-UHFFFAOYSA-N
XLogP4.50
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone (CID 66872758) is (3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone is O=C(c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3ccc(F)nc3)CC2)cn1.
What is the InChIKey of (3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone?
The InChIKey is IASTXGQQVZJSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O/c24-19-4-2-17(11-20(19)25)23(30)21-5-1-15(12-27-21)14-29-9-7-16(8-10-29)18-3-6-22(26)28-13-18/h1-6,11-13,16H,7-10,14H2.
What are the key properties of (3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone?
(3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone has a molecular weight of 411.43 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone is sourced from PubChem (CID 66872758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).