2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid

C27H20ClF3N2O4 — CID 134354498

IUPAC2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid
SMILESO=C(O)c1ccc(ON(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1Cl
InChIInChI=1S/C27H20ClF3N2O4/c28-23-13-20(11-12-22(23)26(34)35)37-33(15-16-5-9-19(10-6-16)36-27(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)
InChIKeyWDDJQACNUVMHAY-UHFFFAOYSA-N
MW528.91 g/mol
LogP7.36
Rot. Bonds8

About 2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid

2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid (PubChem CID 134354498) has the molecular formula C27H20ClF3N2O4 and a molecular weight of 528.91 g/mol. Its IUPAC name is 2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid
PubChem CID134354498
Molecular FormulaC27H20ClF3N2O4
Molecular Weight528.91 g/mol
Exact Mass528.11
IUPAC Name2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid
SMILESO=C(O)c1ccc(ON(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1Cl
InChIInChI=1S/C27H20ClF3N2O4/c28-23-13-20(11-12-22(23)26(34)35)37-33(15-16-5-9-19(10-6-16)36-27(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)
InChIKeyWDDJQACNUVMHAY-UHFFFAOYSA-N
XLogP7.36
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid
CID 134354477
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid
CID 73438328
N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 141343328
2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid
CID 131709581
4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 118234690
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate
CID 118234676
2-(naphthalen-1-ylmethoxy)-4-(trifluoromethoxy)benzoic acid
CID 46202947
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
2-chloro-N-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 166060364
4-[(methoxyamino)methyl]-N-(4-methylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 152593525
2-chloro-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 53224310

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid?
The IUPAC name of 2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid (CID 134354498) is 2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid.
What is the SMILES notation for 2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid?
The canonical SMILES for 2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid is O=C(O)c1ccc(ON(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid?
The InChIKey is WDDJQACNUVMHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N2O4/c28-23-13-20(11-12-22(23)26(34)35)37-33(15-16-5-9-19(10-6-16)36-27(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 2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid?
2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid has a molecular weight of 528.91 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid is sourced from PubChem (CID 134354498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).