3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide

C26H27Cl2FN4O2 — CID 21110821

IUPAC3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC(Oc1cc(-c2cccc(C(=O)NC3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN4O2/c1-15(23-20(27)6-7-21(29)24(23)28)35-22-13-18(14-31-25(22)30)16-4-3-5-17(12-16)26(34)32-19-8-10-33(2)11-9-19/h3-7,12-15,19H,8-11H2,1-2H3,(H2,30,31)(H,32,34)
InChIKeyOLPPDIXVDCIGBQ-UHFFFAOYSA-N
MW517.43 g/mol
LogP5.74
Rot. Bonds6

About 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide

3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 21110821) has the molecular formula C26H27Cl2FN4O2 and a molecular weight of 517.43 g/mol. Its IUPAC name is 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID21110821
Molecular FormulaC26H27Cl2FN4O2
Molecular Weight517.43 g/mol
Exact Mass516.15
IUPAC Name3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC(Oc1cc(-c2cccc(C(=O)NC3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN4O2/c1-15(23-20(27)6-7-21(29)24(23)28)35-22-13-18(14-31-25(22)30)16-4-3-5-17(12-16)26(34)32-19-8-10-33(2)11-9-19/h3-7,12-15,19H,8-11H2,1-2H3,(H2,30,31)(H,32,34)
InChIKeyOLPPDIXVDCIGBQ-UHFFFAOYSA-N
XLogP5.74
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide (CID 21110821) is 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide is CC(Oc1cc(-c2cccc(C(=O)NC3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is OLPPDIXVDCIGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN4O2/c1-15(23-20(27)6-7-21(29)24(23)28)35-22-13-18(14-31-25(22)30)16-4-3-5-17(12-16)26(34)32-19-8-10-33(2)11-9-19/h3-7,12-15,19H,8-11H2,1-2H3,(H2,30,31)(H,32,34).
What are the key properties of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide?
3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 517.43 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 21110821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).