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

C19H20Cl2FN3O — CID 10786906

IUPAC(3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(F)n2)CC1
InChIInChI=1S/C19H20Cl2FN3O/c20-16-5-4-14(10-17(16)21)19(26)25-8-6-13(7-9-25)11-23-12-15-2-1-3-18(22)24-15/h1-5,10,13,23H,6-9,11-12H2
InChIKeySPQWTMZQAGLHOX-UHFFFAOYSA-N
MW396.29 g/mol
LogP4.17
Rot. Bonds5

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

(3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10786906) has the molecular formula C19H20Cl2FN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10786906
Molecular FormulaC19H20Cl2FN3O
Molecular Weight396.29 g/mol
Exact Mass395.10
IUPAC Name(3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(F)n2)CC1
InChIInChI=1S/C19H20Cl2FN3O/c20-16-5-4-14(10-17(16)21)19(26)25-8-6-13(7-9-25)11-23-12-15-2-1-3-18(22)24-15/h1-5,10,13,23H,6-9,11-12H2
InChIKeySPQWTMZQAGLHOX-UHFFFAOYSA-N
XLogP4.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.17
H-Bond Donors ≤ 51
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 (3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 10786906) is (3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(F)n2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is SPQWTMZQAGLHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2FN3O/c20-16-5-4-14(10-17(16)21)19(26)25-8-6-13(7-9-25)11-23-12-15-2-1-3-18(22)24-15/h1-5,10,13,23H,6-9,11-12H2.
What are the key properties of (3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 396.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10786906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).