N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide

C25H33F3N4O3 — CID 123714138

About N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide

N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide (PubChem CID 123714138) has the molecular formula C25H33F3N4O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide
• PubChem CID: 123714138
• Molecular Formula: C25H33F3N4O3
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.25
• IUPAC Name: N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide
• SMILES: CC(C)CC(C)C(=O)NC(C)C(=O)NC(CC(=O)N1CCCC1C#N)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C25H33F3N4O3/c1-14(2)8-15(3)24(34)30-16(4)25(35)31-18(9-17-10-21(27)22(28)12-20(17)26)11-23(33)32-7-5-6-19(32)13-29/h10,12,14-16,18-19H,5-9,11H2,1-4H3,(H,30,34)(H,31,35)
• InChIKey: DHBIAMJIWDUFFQ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide?

The IUPAC name of N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide (CID 123714138) is N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide.

What is the SMILES notation for N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide?

The canonical SMILES for N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide is CC(C)CC(C)C(=O)NC(C)C(=O)NC(CC(=O)N1CCCC1C#N)Cc1cc(F)c(F)cc1F.

What is the InChIKey of N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide?

The InChIKey is DHBIAMJIWDUFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O3/c1-14(2)8-15(3)24(34)30-16(4)25(35)31-18(9-17-10-21(27)22(28)12-20(17)26)11-23(33)32-7-5-6-19(32)13-29/h10,12,14-16,18-19H,5-9,11H2,1-4H3,(H,30,34)(H,31,35).

What are the key properties of N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide?

N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide has a molecular weight of 494.56 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide is sourced from PubChem (CID 123714138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).