N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide

C34H36ClF5N6O6 — CID 137366096

About N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide

N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide (PubChem CID 137366096) has the molecular formula C34H36ClF5N6O6 and a molecular weight of 755.14 g/mol. Its IUPAC name is N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide
• PubChem CID: 137366096
• Molecular Formula: C34H36ClF5N6O6
• Molecular Weight: 755.14 g/mol
• Exact Mass: 754.23
• IUPAC Name: N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide
• SMILES: COc1ccc(C(NC(=O)C(CCCCNC(=O)c2cnccn2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C34H36ClF5N6O6/c1-19(2)26(28(47)34(38,39)40)45-31(50)27(20-10-12-23(52-3)13-11-20)46-30(49)24(9-4-5-14-43-29(48)25-18-41-15-16-42-25)44-32(51)33(36,37)21-7-6-8-22(35)17-21/h6-8,10-13,15-19,24,26-27H,4-5,9,14H2,1-3H3,(H,43,48)(H,44,51)(H,45,50)(H,46,49)
• InChIKey: TUSZVNMTOLCTOX-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 168.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.14
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide?

The IUPAC name of N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide (CID 137366096) is N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide is COc1ccc(C(NC(=O)C(CCCCNC(=O)c2cnccn2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide?

The InChIKey is TUSZVNMTOLCTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClF5N6O6/c1-19(2)26(28(47)34(38,39)40)45-31(50)27(20-10-12-23(52-3)13-11-20)46-30(49)24(9-4-5-14-43-29(48)25-18-41-15-16-42-25)44-32(51)33(36,37)21-7-6-8-22(35)17-21/h6-8,10-13,15-19,24,26-27H,4-5,9,14H2,1-3H3,(H,43,48)(H,44,51)(H,45,50)(H,46,49).

What are the key properties of N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide?

N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide has a molecular weight of 755.14 g/mol, XLogP of 4.45, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide is sourced from PubChem (CID 137366096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).