4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid

C25H27ClF3NO4 — CID 90384672

About 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid

4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (PubChem CID 90384672) has the molecular formula C25H27ClF3NO4 and a molecular weight of 497.94 g/mol. Its IUPAC name is 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
• PubChem CID: 90384672
• Molecular Formula: C25H27ClF3NO4
• Molecular Weight: 497.94 g/mol
• Exact Mass: 497.16
• IUPAC Name: 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
• SMILES: CC1(C)C2CCC1(C)C(c1c(NCc3cc(C(F)(F)F)cc(Cl)c3O)ccc(C(=O)O)c1O)C2
• InChI: InChI=1S/C25H27ClF3NO4/c1-23(2)13-6-7-24(23,3)16(9-13)19-18(5-4-15(21(19)32)22(33)34)30-11-12-8-14(25(27,28)29)10-17(26)20(12)31/h4-5,8,10,13,16,30-32H,6-7,9,11H2,1-3H3,(H,33,34)
• InChIKey: LXNHKEVNFROEIR-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.94
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?

The IUPAC name of 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (CID 90384672) is 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid.

What is the SMILES notation for 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?

The canonical SMILES for 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is CC1(C)C2CCC1(C)C(c1c(NCc3cc(C(F)(F)F)cc(Cl)c3O)ccc(C(=O)O)c1O)C2.

What is the InChIKey of 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?

The InChIKey is LXNHKEVNFROEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3NO4/c1-23(2)13-6-7-24(23,3)16(9-13)19-18(5-4-15(21(19)32)22(33)34)30-11-12-8-14(25(27,28)29)10-17(26)20(12)31/h4-5,8,10,13,16,30-32H,6-7,9,11H2,1-3H3,(H,33,34).

What are the key properties of 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?

4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid has a molecular weight of 497.94 g/mol, XLogP of 7.01, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is sourced from PubChem (CID 90384672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).