4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid

C27H21F3N2O4S — CID 134354477

IUPAC4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1
InChIInChI=1S/C27H21F3N2O4S/c28-27(29,30)36-21-11-5-17(6-12-21)16-32(37(35)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)
InChIKeyFBITWLBVIKSSLC-UHFFFAOYSA-N
MW526.54 g/mol
LogP6.44
Rot. Bonds8

About 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid

4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid (PubChem CID 134354477) has the molecular formula C27H21F3N2O4S and a molecular weight of 526.54 g/mol. Its IUPAC name is 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid
PubChem CID134354477
Molecular FormulaC27H21F3N2O4S
Molecular Weight526.54 g/mol
Exact Mass526.12
IUPAC Name4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1
InChIInChI=1S/C27H21F3N2O4S/c28-27(29,30)36-21-11-5-17(6-12-21)16-32(37(35)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)
InChIKeyFBITWLBVIKSSLC-UHFFFAOYSA-N
XLogP6.44
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid with MolForge

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Related Compounds

2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid
CID 134354498
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
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 118234690
2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid
CID 131709581
methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate
CID 118234676
4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid
CID 67485718
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
4-[(methoxyamino)methyl]-N-(4-methylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 152593525
2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N,N-bis[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 89022612

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid?
The IUPAC name of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid (CID 134354477) is 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid.
What is the SMILES notation for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid?
The canonical SMILES for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid is O=C(O)c1ccc(S(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1.
What is the InChIKey of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid?
The InChIKey is FBITWLBVIKSSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O4S/c28-27(29,30)36-21-11-5-17(6-12-21)16-32(37(35)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34).
What are the key properties of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid?
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid has a molecular weight of 526.54 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid is sourced from PubChem (CID 134354477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).