3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C26H28F3N3O4S2 — CID 68659062

About 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 68659062) has the molecular formula C26H28F3N3O4S2 and a molecular weight of 567.66 g/mol. Its IUPAC name is 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• PubChem CID: 68659062
• Molecular Formula: C26H28F3N3O4S2
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.15
• IUPAC Name: 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• SMILES: COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccccc4C(F)(F)F)CC3)s2)c1
• InChI: InChI=1S/C26H28F3N3O4S2/c1-36-21-7-4-6-18(15-21)25(33)31-17-22-9-10-24(37-22)38(34,35)32-13-11-20(12-14-32)30-16-19-5-2-3-8-23(19)26(27,28)29/h2-10,15,20,30H,11-14,16-17H2,1H3,(H,31,33)
• InChIKey: ZWFPICDMSOAGLH-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The IUPAC name of 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 68659062) is 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The canonical SMILES for 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccccc4C(F)(F)F)CC3)s2)c1.

What is the InChIKey of 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The InChIKey is ZWFPICDMSOAGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4S2/c1-36-21-7-4-6-18(15-21)25(33)31-17-22-9-10-24(37-22)38(34,35)32-13-11-20(12-14-32)30-16-19-5-2-3-8-23(19)26(27,28)29/h2-10,15,20,30H,11-14,16-17H2,1H3,(H,31,33).

What are the key properties of 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 567.66 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 68659062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).