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

C26H29ClF3NO4 — CID 90384710

IUPAC4-[[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCOc1c(Cl)cc(C(F)(F)F)cc1CNc1ccc(C(=O)O)c(O)c1C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C26H29ClF3NO4/c1-24(2)14-7-8-25(24,3)17(10-14)20-19(6-5-16(21(20)32)23(33)34)31-12-13-9-15(26(28,29)30)11-18(27)22(13)35-4/h5-6,9,11,14,17,31-32H,7-8,10,12H2,1-4H3,(H,33,34)
InChIKeyLCJDKNABDXVBQW-UHFFFAOYSA-N
MW511.97 g/mol
LogP7.31
Rot. Bonds6

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

4-[[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (PubChem CID 90384710) has the molecular formula C26H29ClF3NO4 and a molecular weight of 511.97 g/mol. Its IUPAC name is 4-[[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
PubChem CID90384710
Molecular FormulaC26H29ClF3NO4
Molecular Weight511.97 g/mol
Exact Mass511.17
IUPAC Name4-[[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCOc1c(Cl)cc(C(F)(F)F)cc1CNc1ccc(C(=O)O)c(O)c1C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C26H29ClF3NO4/c1-24(2)14-7-8-25(24,3)17(10-14)20-19(6-5-16(21(20)32)23(33)34)31-12-13-9-15(26(28,29)30)11-18(27)22(13)35-4/h5-6,9,11,14,17,31-32H,7-8,10,12H2,1-4H3,(H,33,34)
InChIKeyLCJDKNABDXVBQW-UHFFFAOYSA-N
XLogP7.31
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.97
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-2-methoxy-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-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (CID 90384710) is 4-[[3-chloro-2-methoxy-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-methoxy-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-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is COc1c(Cl)cc(C(F)(F)F)cc1CNc1ccc(C(=O)O)c(O)c1C1CC2CCC1(C)C2(C)C.
What is the InChIKey of 4-[[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The InChIKey is LCJDKNABDXVBQW-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(21(20)32)23(33)34)31-12-13-9-15(26(28,29)30)11-18(27)22(13)35-4/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-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
4-[[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-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-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is sourced from PubChem (CID 90384710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).