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

C26H29ClF3NO4 — CID 90384317

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

4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (PubChem CID 90384317) has the molecular formula C26H29ClF3NO4 and a molecular weight of 511.97 g/mol. Its IUPAC name is 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-methoxy-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-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
• PubChem CID: 90384317
• Molecular Formula: C26H29ClF3NO4
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.17
• IUPAC Name: 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
• SMILES: COc1c(C(=O)O)ccc(NCc2cc(C(F)(F)F)cc(Cl)c2O)c1C1CC2CCC1(C)C2(C)C
• InChI: InChI=1S/C26H29ClF3NO4/c1-24(2)14-7-8-25(24,3)17(10-14)20-19(6-5-16(23(33)34)22(20)35-4)31-12-13-9-15(26(28,29)30)11-18(27)21(13)32/h5-6,9,11,14,17,31-32H,7-8,10,12H2,1-4H3,(H,33,34)
• InChIKey: PUKWMJOAOQBYLD-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
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-methoxy-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-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (CID 90384317) is 4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-methoxy-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-methoxy-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-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is COc1c(C(=O)O)ccc(NCc2cc(C(F)(F)F)cc(Cl)c2O)c1C1CC2CCC1(C)C2(C)C.

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

The InChIKey is PUKWMJOAOQBYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3NO4/c1-24(2)14-7-8-25(24,3)17(10-14)20-19(6-5-16(23(33)34)22(20)35-4)31-12-13-9-15(26(28,29)30)11-18(27)21(13)32/h5-6,9,11,14,17,31-32H,7-8,10,12H2,1-4H3,(H,33,34).

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

4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid has a molecular weight of 511.97 g/mol, XLogP of 7.31, 6 rotatable bonds, 3 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-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is sourced from PubChem (CID 90384317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).