2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide

C34H38F3N5O3 — CID 171469303

About 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide

2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide (PubChem CID 171469303) has the molecular formula C34H38F3N5O3 and a molecular weight of 621.70 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide
• PubChem CID: 171469303
• Molecular Formula: C34H38F3N5O3
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.29
• IUPAC Name: 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide
• SMILES: COc1ccc(COc2c(F)cc(C(=O)NCC3CCC(n4cc5ccc(N6CCN(C)CC6)cc5n4)CC3)c(F)c2F)cc1
• InChI: InChI=1S/C34H38F3N5O3/c1-40-13-15-41(16-14-40)26-10-7-24-20-42(39-30(24)17-26)25-8-3-22(4-9-25)19-38-34(43)28-18-29(35)33(32(37)31(28)36)45-21-23-5-11-27(44-2)12-6-23/h5-7,10-12,17-18,20,22,25H,3-4,8-9,13-16,19,21H2,1-2H3,(H,38,43)
• InChIKey: IMXYTRFFGXVZDN-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide?

The IUPAC name of 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide (CID 171469303) is 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide.

What is the SMILES notation for 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide?

The canonical SMILES for 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide is COc1ccc(COc2c(F)cc(C(=O)NCC3CCC(n4cc5ccc(N6CCN(C)CC6)cc5n4)CC3)c(F)c2F)cc1.

What is the InChIKey of 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide?

The InChIKey is IMXYTRFFGXVZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N5O3/c1-40-13-15-41(16-14-40)26-10-7-24-20-42(39-30(24)17-26)25-8-3-22(4-9-25)19-38-34(43)28-18-29(35)33(32(37)31(28)36)45-21-23-5-11-27(44-2)12-6-23/h5-7,10-12,17-18,20,22,25H,3-4,8-9,13-16,19,21H2,1-2H3,(H,38,43).

What are the key properties of 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide?

2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide has a molecular weight of 621.70 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 171469303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).