N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide

C28H29F3N6O3 — CID 66928275

About N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide

N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 66928275) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 66928275
• Molecular Formula: C28H29F3N6O3
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.23
• IUPAC Name: N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide
• SMILES: Cc1noc(C2CCN(CCOc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3-c3ccnn3C)CC2)n1
• InChI: InChI=1S/C28H29F3N6O3/c1-18-33-27(40-35-18)20-10-13-37(14-11-20)15-16-39-25-8-7-22(17-23(25)24-9-12-32-36(24)2)34-26(38)19-3-5-21(6-4-19)28(29,30)31/h3-9,12,17,20H,10-11,13-16H2,1-2H3,(H,34,38)
• InChIKey: WMLNCRSHXSQHDL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide (CID 66928275) is N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide is Cc1noc(C2CCN(CCOc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3-c3ccnn3C)CC2)n1.

What is the InChIKey of N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide?

The InChIKey is WMLNCRSHXSQHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c1-18-33-27(40-35-18)20-10-13-37(14-11-20)15-16-39-25-8-7-22(17-23(25)24-9-12-32-36(24)2)34-26(38)19-3-5-21(6-4-19)28(29,30)31/h3-9,12,17,20H,10-11,13-16H2,1-2H3,(H,34,38).

What are the key properties of N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide?

N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 554.57 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 66928275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).