4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid

C27H20F4N2O5S — CID 131709587

IUPAC4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1F
InChIInChI=1S/C27H20F4N2O5S/c28-23-13-20(11-12-22(23)26(34)35)39(36,37)33(15-16-5-9-19(10-6-16)38-27(29,30)31)25-24(17-7-8-17)21-4-2-1-3-18(21)14-32-25/h1-6,9-14,17H,7-8,15H2,(H,34,35)
InChIKeyNIPOOMYVMGTOJA-UHFFFAOYSA-N
MW560.53 g/mol
LogP6.24
Rot. Bonds8

About 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid

4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid (PubChem CID 131709587) has the molecular formula C27H20F4N2O5S and a molecular weight of 560.53 g/mol. Its IUPAC name is 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid
PubChem CID131709587
Molecular FormulaC27H20F4N2O5S
Molecular Weight560.53 g/mol
Exact Mass560.10
IUPAC Name4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1F
InChIInChI=1S/C27H20F4N2O5S/c28-23-13-20(11-12-22(23)26(34)35)39(36,37)33(15-16-5-9-19(10-6-16)38-27(29,30)31)25-24(17-7-8-17)21-4-2-1-3-18(21)14-32-25/h1-6,9-14,17H,7-8,15H2,(H,34,35)
InChIKeyNIPOOMYVMGTOJA-UHFFFAOYSA-N
XLogP6.24
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic 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-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid (CID 131709587) is 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1F.
What is the InChIKey of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid?
The InChIKey is NIPOOMYVMGTOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N2O5S/c28-23-13-20(11-12-22(23)26(34)35)39(36,37)33(15-16-5-9-19(10-6-16)38-27(29,30)31)25-24(17-7-8-17)21-4-2-1-3-18(21)14-32-25/h1-6,9-14,17H,7-8,15H2,(H,34,35).
What are the key properties of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid?
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid has a molecular weight of 560.53 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid is sourced from PubChem (CID 131709587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).