4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide

C27H28F4N4O2 — CID 21110921

About 4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide

4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 21110921) has the molecular formula C27H28F4N4O2 and a molecular weight of 516.54 g/mol. Its IUPAC name is 4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 21110921
• Molecular Formula: C27H28F4N4O2
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.21
• IUPAC Name: 4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CC(Oc1cc(-c2ccc(C(=O)NC3CCN(C)CC3)cc2)cnc1N)c1cccc(F)c1C(F)(F)F
• InChI: InChI=1S/C27H28F4N4O2/c1-16(21-4-3-5-22(28)24(21)27(29,30)31)37-23-14-19(15-33-25(23)32)17-6-8-18(9-7-17)26(36)34-20-10-12-35(2)13-11-20/h3-9,14-16,20H,10-13H2,1-2H3,(H2,32,33)(H,34,36)
• InChIKey: RYRHPFALAMJNNK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide (CID 21110921) is 4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide is CC(Oc1cc(-c2ccc(C(=O)NC3CCN(C)CC3)cc2)cnc1N)c1cccc(F)c1C(F)(F)F.

What is the InChIKey of 4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is RYRHPFALAMJNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O2/c1-16(21-4-3-5-22(28)24(21)27(29,30)31)37-23-14-19(15-33-25(23)32)17-6-8-18(9-7-17)26(36)34-20-10-12-35(2)13-11-20/h3-9,14-16,20H,10-13H2,1-2H3,(H2,32,33)(H,34,36).

What are the key properties of 4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide?

4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 516.54 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-5-[1-[3-fluoro-2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 21110921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).