2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)

C24H22ClF6N5O6 — CID 117075666

About 2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)

2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075666) has the molecular formula C24H22ClF6N5O6 and a molecular weight of 625.91 g/mol. Its IUPAC name is 2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117075666
• Molecular Formula: C24H22ClF6N5O6
• Molecular Weight: 625.91 g/mol
• Exact Mass: 625.12
• IUPAC Name: 2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C(=O)c1cc(-c2cn[nH]c2)ccc1NC(=O)C(N)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H20ClN5O2.2C2HF3O2/c1-26(2)20(28)16-9-13(14-10-23-24-11-14)5-8-17(16)25-19(27)18(22)12-3-6-15(21)7-4-12;2*3-2(4,5)1(6)7/h3-11,18H,22H2,1-2H3,(H,23,24)(H,25,27);2*(H,6,7)
• InChIKey: DEVBNAOAUHSQPV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 178.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.91
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) (CID 117075666) is 2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)c1cc(-c2cn[nH]c2)ccc1NC(=O)C(N)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DEVBNAOAUHSQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2.2C2HF3O2/c1-26(2)20(28)16-9-13(14-10-23-24-11-14)5-8-17(16)25-19(27)18(22)12-3-6-15(21)7-4-12;2*3-2(4,5)1(6)7/h3-11,18H,22H2,1-2H3,(H,23,24)(H,25,27);2*(H,6,7).

What are the key properties of 2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?

2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 625.91 g/mol, XLogP of 4.34, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-N,N-dimethyl-5-(1H-pyrazol-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).