5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide

C26H26Cl2FN3O3 — CID 71579789

IUPAC5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide
SMILESC[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2cccc(CN3CCCCC3)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H26Cl2FN3O3/c1-16(23-21(27)8-9-22(29)24(23)28)35-19-13-20(25(33)30-14-19)26(34)31-18-7-5-6-17(12-18)15-32-10-3-2-4-11-32/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,30,33)(H,31,34)/t16-/m1/s1
InChIKeyBCORTDXDARSESF-MRXNPFEDSA-N
MW518.42 g/mol
LogP6.20
Rot. Bonds7

About 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide

5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide (PubChem CID 71579789) has the molecular formula C26H26Cl2FN3O3 and a molecular weight of 518.42 g/mol. Its IUPAC name is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide
PubChem CID71579789
Molecular FormulaC26H26Cl2FN3O3
Molecular Weight518.42 g/mol
Exact Mass517.13
IUPAC Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide
SMILESC[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2cccc(CN3CCCCC3)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H26Cl2FN3O3/c1-16(23-21(27)8-9-22(29)24(23)28)35-19-13-20(25(33)30-14-19)26(34)31-18-7-5-6-17(12-18)15-32-10-3-2-4-11-32/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,30,33)(H,31,34)/t16-/m1/s1
InChIKeyBCORTDXDARSESF-MRXNPFEDSA-N
XLogP6.20
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 56.20
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]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide (CID 71579789) is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide is C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2cccc(CN3CCCCC3)c2)c1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide?
The InChIKey is BCORTDXDARSESF-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O3/c1-16(23-21(27)8-9-22(29)24(23)28)35-19-13-20(25(33)30-14-19)26(34)31-18-7-5-6-17(12-18)15-32-10-3-2-4-11-32/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,30,33)(H,31,34)/t16-/m1/s1.
What are the key properties of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide?
5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide has a molecular weight of 518.42 g/mol, XLogP of 6.20, 7 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]-2-oxo-N-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71579789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).