N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C27H24F6N4O5 — CID 171640333

About N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide

N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 171640333) has the molecular formula C27H24F6N4O5 and a molecular weight of 598.50 g/mol. Its IUPAC name is N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide
• PubChem CID: 171640333
• Molecular Formula: C27H24F6N4O5
• Molecular Weight: 598.50 g/mol
• Exact Mass: 598.17
• IUPAC Name: N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide
• SMILES: O=C(NC1CC1)C(=O)C(CC1CCNC1=O)NC(=O)c1cc(C(F)(F)F)ccc1NC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H24F6N4O5/c28-26(29,30)15-3-1-2-13(10-15)23(40)36-19-7-4-16(27(31,32)33)12-18(19)24(41)37-20(11-14-8-9-34-22(14)39)21(38)25(42)35-17-5-6-17/h1-4,7,10,12,14,17,20H,5-6,8-9,11H2,(H,34,39)(H,35,42)(H,36,40)(H,37,41)
• InChIKey: XUAMFSKCIVDZLY-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.50
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

The IUPAC name of N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 171640333) is N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

What is the SMILES notation for N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

The canonical SMILES for N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide is O=C(NC1CC1)C(=O)C(CC1CCNC1=O)NC(=O)c1cc(C(F)(F)F)ccc1NC(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

The InChIKey is XUAMFSKCIVDZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N4O5/c28-26(29,30)15-3-1-2-13(10-15)23(40)36-19-7-4-16(27(31,32)33)12-18(19)24(41)37-20(11-14-8-9-34-22(14)39)21(38)25(42)35-17-5-6-17/h1-4,7,10,12,14,17,20H,5-6,8-9,11H2,(H,34,39)(H,35,42)(H,36,40)(H,37,41).

What are the key properties of N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 598.50 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 171640333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).