3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C29H29F3N4O3 — CID 54842854

About 3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54842854) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 54842854
• Molecular Formula: C29H29F3N4O3
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.22
• IUPAC Name: 3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: CC1CCN(C(=O)c2cccc(NCC(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c2)CC1
• InChI: InChI=1S/C29H29F3N4O3/c1-19-11-13-36(14-12-19)28(39)21-6-3-8-23(16-21)33-18-26(37)34-24-9-2-5-20(15-24)27(38)35-25-10-4-7-22(17-25)29(30,31)32/h2-10,15-17,19,33H,11-14,18H2,1H3,(H,34,37)(H,35,38)
• InChIKey: GRFAWUYHEWLJND-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 54842854) is 3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is CC1CCN(C(=O)c2cccc(NCC(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c2)CC1.

What is the InChIKey of 3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is GRFAWUYHEWLJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-19-11-13-36(14-12-19)28(39)21-6-3-8-23(16-21)33-18-26(37)34-24-9-2-5-20(15-24)27(38)35-25-10-4-7-22(17-25)29(30,31)32/h2-10,15-17,19,33H,11-14,18H2,1H3,(H,34,37)(H,35,38).

What are the key properties of 3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 538.57 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54842854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).