N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide

C35H37Cl5FN3O4 — CID 10147130

About N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide

N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide (PubChem CID 10147130) has the molecular formula C35H37Cl5FN3O4 and a molecular weight of 759.96 g/mol. Its IUPAC name is N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
• PubChem CID: 10147130
• Molecular Formula: C35H37Cl5FN3O4
• Molecular Weight: 759.96 g/mol
• Exact Mass: 757.12
• IUPAC Name: N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
• SMILES: O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2ccc(Cl)c(Cl)c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1
• InChI: InChI=1S/C35H37Cl5FN3O4/c36-31-12-7-25(20-32(31)37)23-44(34(46)35(38,39)40)28-4-1-3-24(19-28)22-43(33(45)26-8-10-27(41)11-9-26)29-5-2-6-30(21-29)48-18-15-42-13-16-47-17-14-42/h2,5-12,20-21,24,28H,1,3-4,13-19,22-23H2
• InChIKey: IIGFBYWTLSMYNW-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.96
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide?

The IUPAC name of N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide (CID 10147130) is N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide.

What is the SMILES notation for N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide?

The canonical SMILES for N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide is O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2ccc(Cl)c(Cl)c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1.

What is the InChIKey of N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide?

The InChIKey is IIGFBYWTLSMYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl5FN3O4/c36-31-12-7-25(20-32(31)37)23-44(34(46)35(38,39)40)28-4-1-3-24(19-28)22-43(33(45)26-8-10-27(41)11-9-26)29-5-2-6-30(21-29)48-18-15-42-13-16-47-17-14-42/h2,5-12,20-21,24,28H,1,3-4,13-19,22-23H2.

What are the key properties of N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide?

N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide has a molecular weight of 759.96 g/mol, XLogP of 8.45, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide is sourced from PubChem (CID 10147130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).