2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide

C33H35F3N6O3 — CID 155439538

About 2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide

2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 155439538) has the molecular formula C33H35F3N6O3 and a molecular weight of 620.68 g/mol. Its IUPAC name is 2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide
• PubChem CID: 155439538
• Molecular Formula: C33H35F3N6O3
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.27
• IUPAC Name: 2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide
• SMILES: COc1cc(-c2cnn(C)c2)ccc1C(=O)Nc1cc(NC(=O)c2ccc(CN3CCNCC3C)c(C(F)(F)F)c2)ccc1C
• InChI: InChI=1S/C33H35F3N6O3/c1-20-5-9-26(15-29(20)40-32(44)27-10-8-22(14-30(27)45-4)25-17-38-41(3)18-25)39-31(43)23-6-7-24(28(13-23)33(34,35)36)19-42-12-11-37-16-21(42)2/h5-10,13-15,17-18,21,37H,11-12,16,19H2,1-4H3,(H,39,43)(H,40,44)
• InChIKey: XZLRUVCOJWGBGH-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide?

The IUPAC name of 2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide (CID 155439538) is 2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide.

What is the SMILES notation for 2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide?

The canonical SMILES for 2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide is COc1cc(-c2cnn(C)c2)ccc1C(=O)Nc1cc(NC(=O)c2ccc(CN3CCNCC3C)c(C(F)(F)F)c2)ccc1C.

What is the InChIKey of 2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide?

The InChIKey is XZLRUVCOJWGBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O3/c1-20-5-9-26(15-29(20)40-32(44)27-10-8-22(14-30(27)45-4)25-17-38-41(3)18-25)39-31(43)23-6-7-24(28(13-23)33(34,35)36)19-42-12-11-37-16-21(42)2/h5-10,13-15,17-18,21,37H,11-12,16,19H2,1-4H3,(H,39,43)(H,40,44).

What are the key properties of 2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide?

2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 620.68 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 155439538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).