2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide

C30H29F6N5O5 — CID 19390789

About 2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide

2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide (PubChem CID 19390789) has the molecular formula C30H29F6N5O5 and a molecular weight of 653.58 g/mol. Its IUPAC name is 2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide.

Molecular Properties

• Compound Name: 2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
• PubChem CID: 19390789
• Molecular Formula: C30H29F6N5O5
• Molecular Weight: 653.58 g/mol
• Exact Mass: 653.21
• IUPAC Name: 2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
• SMILES: CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N(C)C(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C30H29F6N5O5/c1-17(2)23(24(43)29(32,33)27(45)37-14-13-18-7-5-4-6-8-18)39-22(42)16-41-25(19-9-11-20(31)12-10-19)38-15-21(26(41)44)40(3)28(46)30(34,35)36/h4-12,15,17,23H,13-14,16H2,1-3H3,(H,37,45)(H,39,42)
• InChIKey: DRCMRUDUUVHJAE-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide?

The IUPAC name of 2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide (CID 19390789) is 2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide.

What is the SMILES notation for 2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide?

The canonical SMILES for 2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide is CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N(C)C(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)C(=O)NCCc1ccccc1.

What is the InChIKey of 2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide?

The InChIKey is DRCMRUDUUVHJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N5O5/c1-17(2)23(24(43)29(32,33)27(45)37-14-13-18-7-5-4-6-8-18)39-22(42)16-41-25(19-9-11-20(31)12-10-19)38-15-21(26(41)44)40(3)28(46)30(34,35)36/h4-12,15,17,23H,13-14,16H2,1-3H3,(H,37,45)(H,39,42).

What are the key properties of 2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide?

2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide has a molecular weight of 653.58 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-4-[[2-[2-(4-fluorophenyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-6-oxopyrimidin-1-yl]acetyl]amino]-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 19390789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).