5-[[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 90384470

IUPAC5-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCC1(C)C2CCC1(C)C(c1cc(NCc3cc(C(F)(F)F)cc(Cl)c3O)cc(C(=O)O)c1O)C2
InChIInChI=1S/C25H27ClF3NO4/c1-23(2)13-4-5-24(23,3)18(7-13)16-9-15(10-17(21(16)32)22(33)34)30-11-12-6-14(25(27,28)29)8-19(26)20(12)31/h6,8-10,13,18,30-32H,4-5,7,11H2,1-3H3,(H,33,34)
InChIKeyRYCFZQFAAFCASZ-UHFFFAOYSA-N
MW497.94 g/mol
LogP7.01
Rot. Bonds5

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

5-[[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 90384470) has the molecular formula C25H27ClF3NO4 and a molecular weight of 497.94 g/mol. Its IUPAC name is 5-[[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 Name5-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
PubChem CID90384470
Molecular FormulaC25H27ClF3NO4
Molecular Weight497.94 g/mol
Exact Mass497.16
IUPAC Name5-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCC1(C)C2CCC1(C)C(c1cc(NCc3cc(C(F)(F)F)cc(Cl)c3O)cc(C(=O)O)c1O)C2
InChIInChI=1S/C25H27ClF3NO4/c1-23(2)13-4-5-24(23,3)18(7-13)16-9-15(10-17(21(16)32)22(33)34)30-11-12-6-14(25(27,28)29)8-19(26)20(12)31/h6,8-10,13,18,30-32H,4-5,7,11H2,1-3H3,(H,33,34)
InChIKeyRYCFZQFAAFCASZ-UHFFFAOYSA-N
XLogP7.01
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[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 5-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (CID 90384470) is 5-[[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 5-[[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 5-[[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(c1cc(NCc3cc(C(F)(F)F)cc(Cl)c3O)cc(C(=O)O)c1O)C2.
What is the InChIKey of 5-[[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 RYCFZQFAAFCASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3NO4/c1-23(2)13-4-5-24(23,3)18(7-13)16-9-15(10-17(21(16)32)22(33)34)30-11-12-6-14(25(27,28)29)8-19(26)20(12)31/h6,8-10,13,18,30-32H,4-5,7,11H2,1-3H3,(H,33,34).
What are the key properties of 5-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
5-[[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 5-[[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 90384470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).