3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C26H26Cl2FN3O2 — CID 23396199

About 3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 23396199) has the molecular formula C26H26Cl2FN3O2 and a molecular weight of 502.42 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
• PubChem CID: 23396199
• Molecular Formula: C26H26Cl2FN3O2
• Molecular Weight: 502.42 g/mol
• Exact Mass: 501.14
• IUPAC Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
• SMILES: O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C26H26Cl2FN3O2/c27-21-3-1-19(23(28)16-21)9-14-34-25-15-20(2-4-24(25)29)26(33)31-17-18-7-12-32(13-8-18)22-5-10-30-11-6-22/h1-6,10-11,15-16,18H,7-9,12-14,17H2,(H,31,33)
• InChIKey: WKMDLCMGKOYKFG-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 23396199) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cc2Cl)c1.

What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

The InChIKey is WKMDLCMGKOYKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O2/c27-21-3-1-19(23(28)16-21)9-14-34-25-15-20(2-4-24(25)29)26(33)31-17-18-7-12-32(13-8-18)22-5-10-30-11-6-22/h1-6,10-11,15-16,18H,7-9,12-14,17H2,(H,31,33).

What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 502.42 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 23396199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).