3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C25H22F6N2O5 — CID 20822514

About 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 20822514) has the molecular formula C25H22F6N2O5 and a molecular weight of 544.45 g/mol. Its IUPAC name is 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 20822514
• Molecular Formula: C25H22F6N2O5
• Molecular Weight: 544.45 g/mol
• Exact Mass: 544.14
• IUPAC Name: 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: CNc1cc(C(c2ccc(O)c(NC(=O)C3C4C=CC(C4)C3C(=O)O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
• InChI: InChI=1S/C25H22F6N2O5/c1-32-15-9-13(4-6-17(15)34)23(24(26,27)28,25(29,30)31)14-5-7-18(35)16(10-14)33-21(36)19-11-2-3-12(8-11)20(19)22(37)38/h2-7,9-12,19-20,32,34-35H,8H2,1H3,(H,33,36)(H,37,38)
• InChIKey: NDLQWFHVAVNTPP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 118.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 20822514) is 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CNc1cc(C(c2ccc(O)c(NC(=O)C3C4C=CC(C4)C3C(=O)O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.

What is the InChIKey of 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is NDLQWFHVAVNTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N2O5/c1-32-15-9-13(4-6-17(15)34)23(24(26,27)28,25(29,30)31)14-5-7-18(35)16(10-14)33-21(36)19-11-2-3-12(8-11)20(19)22(37)38/h2-7,9-12,19-20,32,34-35H,8H2,1H3,(H,33,36)(H,37,38).

What are the key properties of 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 544.45 g/mol, XLogP of 5.01, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 20822514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).