3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

C27H32F6N4O3 — CID 87386069

About 3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87386069) has the molecular formula C27H32F6N4O3 and a molecular weight of 574.57 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87386069
• Molecular Formula: C27H32F6N4O3
• Molecular Weight: 574.57 g/mol
• Exact Mass: 574.24
• IUPAC Name: 3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC1CCCN1C1CCN(c2ccc(NC(=O)c3cccc(N(C)C)c3)c(C(F)(F)F)c2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31F3N4O.C2HF3O2/c1-17-6-5-12-32(17)21-11-13-31(16-21)20-9-10-23(22(15-20)25(26,27)28)29-24(33)18-7-4-8-19(14-18)30(2)3;3-2(4,5)1(6)7/h4,7-10,14-15,17,21H,5-6,11-13,16H2,1-3H3,(H,29,33);(H,6,7)
• InChIKey: IIBQCXXEOVCYEI-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.57
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 87386069) is 3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is CC1CCCN1C1CCN(c2ccc(NC(=O)c3cccc(N(C)C)c3)c(C(F)(F)F)c2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is IIBQCXXEOVCYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O.C2HF3O2/c1-17-6-5-12-32(17)21-11-13-31(16-21)20-9-10-23(22(15-20)25(26,27)28)29-24(33)18-7-4-8-19(14-18)30(2)3;3-2(4,5)1(6)7/h4,7-10,14-15,17,21H,5-6,11-13,16H2,1-3H3,(H,29,33);(H,6,7).

What are the key properties of 3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?

3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 574.57 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87386069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).