N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid

C31H29ClF7N5O4 — CID 167810815

About N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid

N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid (PubChem CID 167810815) has the molecular formula C31H29ClF7N5O4 and a molecular weight of 704.04 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 167810815
• Molecular Formula: C31H29ClF7N5O4
• Molecular Weight: 704.04 g/mol
• Exact Mass: 703.18
• IUPAC Name: N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(-c2nc3cc(F)ccc3n2C)ccc1NC(=O)C(=O)NCC(c1ccc(Cl)cc1)N(C)CCC(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H28ClF4N5O2.C2HF3O2/c1-17-14-19(26-36-23-15-21(31)9-11-24(23)39(26)3)6-10-22(17)37-28(41)27(40)35-16-25(18-4-7-20(30)8-5-18)38(2)13-12-29(32,33)34;3-2(4,5)1(6)7/h4-11,14-15,25H,12-13,16H2,1-3H3,(H,35,40)(H,37,41);(H,6,7)
• InChIKey: QZMWOMPALFCHSA-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.04
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid (CID 167810815) is N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid is Cc1cc(-c2nc3cc(F)ccc3n2C)ccc1NC(=O)C(=O)NCC(c1ccc(Cl)cc1)N(C)CCC(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid?

The InChIKey is QZMWOMPALFCHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF4N5O2.C2HF3O2/c1-17-14-19(26-36-23-15-21(31)9-11-24(23)39(26)3)6-10-22(17)37-28(41)27(40)35-16-25(18-4-7-20(30)8-5-18)38(2)13-12-29(32,33)34;3-2(4,5)1(6)7/h4-11,14-15,25H,12-13,16H2,1-3H3,(H,35,40)(H,37,41);(H,6,7).

What are the key properties of N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid?

N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid has a molecular weight of 704.04 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethyl]-N'-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]oxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167810815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).