2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid

C24H18F7N3O7 — CID 144960942

About 2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid

2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid (PubChem CID 144960942) has the molecular formula C24H18F7N3O7 and a molecular weight of 593.41 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid
• PubChem CID: 144960942
• Molecular Formula: C24H18F7N3O7
• Molecular Weight: 593.41 g/mol
• Exact Mass: 593.10
• IUPAC Name: 2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@H](NC(=O)C(=O)Nc1ccccc1C(F)(F)F)C(=O)NC1(C(=O)COc2c(F)c(F)cc(F)c2F)CC1C(=O)O
• InChI: InChI=1S/C24H18F7N3O7/c1-9(32-20(37)21(38)33-14-5-3-2-4-10(14)24(29,30)31)19(36)34-23(7-11(23)22(39)40)15(35)8-41-18-16(27)12(25)6-13(26)17(18)28/h2-6,9,11H,7-8H2,1H3,(H,32,37)(H,33,38)(H,34,36)(H,39,40)/t9-,11?,23?/m0/s1
• InChIKey: WERJOKJZVAMPPO-HLJSWCGMSA-N
• XLogP: 2.31
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.41
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid (CID 144960942) is 2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid is C[C@H](NC(=O)C(=O)Nc1ccccc1C(F)(F)F)C(=O)NC1(C(=O)COc2c(F)c(F)cc(F)c2F)CC1C(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid?

The InChIKey is WERJOKJZVAMPPO-HLJSWCGMSA-N. The full InChI is InChI=1S/C24H18F7N3O7/c1-9(32-20(37)21(38)33-14-5-3-2-4-10(14)24(29,30)31)19(36)34-23(7-11(23)22(39)40)15(35)8-41-18-16(27)12(25)6-13(26)17(18)28/h2-6,9,11H,7-8H2,1H3,(H,32,37)(H,33,38)(H,34,36)(H,39,40)/t9-,11?,23?/m0/s1.

What are the key properties of 2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid?

2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid has a molecular weight of 593.41 g/mol, XLogP of 2.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 144960942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).