5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide

C20H22Cl2FN3O3 — CID 71579971

IUPAC5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide
SMILESC[C@@H](Oc1c[nH]c(=O)c(C(=O)NC2CCN(C)CC2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H22Cl2FN3O3/c1-11(17-15(21)3-4-16(23)18(17)22)29-13-9-14(19(27)24-10-13)20(28)25-12-5-7-26(2)8-6-12/h3-4,9-12H,5-8H2,1-2H3,(H,24,27)(H,25,28)/t11-/m1/s1
InChIKeySCRVVINZOYOQQE-LLVKDONJSA-N
MW442.32 g/mol
LogP3.78
Rot. Bonds5

About 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide

5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 71579971) has the molecular formula C20H22Cl2FN3O3 and a molecular weight of 442.32 g/mol. Its IUPAC name is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide
PubChem CID71579971
Molecular FormulaC20H22Cl2FN3O3
Molecular Weight442.32 g/mol
Exact Mass441.10
IUPAC Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide
SMILESC[C@@H](Oc1c[nH]c(=O)c(C(=O)NC2CCN(C)CC2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H22Cl2FN3O3/c1-11(17-15(21)3-4-16(23)18(17)22)29-13-9-14(19(27)24-10-13)20(28)25-12-5-7-26(2)8-6-12/h3-4,9-12H,5-8H2,1-2H3,(H,24,27)(H,25,28)/t11-/m1/s1
InChIKeySCRVVINZOYOQQE-LLVKDONJSA-N
XLogP3.78
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide (CID 71579971) is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide is C[C@@H](Oc1c[nH]c(=O)c(C(=O)NC2CCN(C)CC2)c1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is SCRVVINZOYOQQE-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22Cl2FN3O3/c1-11(17-15(21)3-4-16(23)18(17)22)29-13-9-14(19(27)24-10-13)20(28)25-12-5-7-26(2)8-6-12/h3-4,9-12H,5-8H2,1-2H3,(H,24,27)(H,25,28)/t11-/m1/s1.
What are the key properties of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide?
5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 442.32 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methylpiperidin-4-yl)-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71579971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).