2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid

C23H20F6N2O4 — CID 170437682

About 2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid

2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid (PubChem CID 170437682) has the molecular formula C23H20F6N2O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is 2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid
• PubChem CID: 170437682
• Molecular Formula: C23H20F6N2O4
• Molecular Weight: 502.41 g/mol
• Exact Mass: 502.13
• IUPAC Name: 2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid
• SMILES: CC(C#Cc1c(Nc2cc(C(F)(F)F)c(F)cc2C(=O)O)ccc(F)c1F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H20F6N2O4/c1-11(30-21(34)35-22(2,3)4)5-6-12-17(8-7-15(24)19(12)26)31-18-10-14(23(27,28)29)16(25)9-13(18)20(32)33/h7-11,31H,1-4H3,(H,30,34)(H,32,33)
• InChIKey: BSTPJAJEHTVLEU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid?

The IUPAC name of 2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid (CID 170437682) is 2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid?

The canonical SMILES for 2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid is CC(C#Cc1c(Nc2cc(C(F)(F)F)c(F)cc2C(=O)O)ccc(F)c1F)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid?

The InChIKey is BSTPJAJEHTVLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O4/c1-11(30-21(34)35-22(2,3)4)5-6-12-17(8-7-15(24)19(12)26)31-18-10-14(23(27,28)29)16(25)9-13(18)20(32)33/h7-11,31H,1-4H3,(H,30,34)(H,32,33).

What are the key properties of 2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid?

2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid has a molecular weight of 502.41 g/mol, XLogP of 5.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170437682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).