2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C35H32F3NO5S — CID 142450867

IUPAC2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1cc(C)c2ccccc2c1S(=O)(=O)N(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C35H32F3NO5S/c1-22-18-23(2)32(30-11-6-5-10-29(22)30)45(42,43)39(21-28-16-17-31(44-28)35(36,37)38)20-24-12-14-25(15-13-24)26-8-7-9-27(19-26)34(3,4)33(40)41/h5-19H,20-21H2,1-4H3,(H,40,41)
InChIKeyGZINCFMTLVQOAK-UHFFFAOYSA-N
MW635.70 g/mol
LogP8.49
Rot. Bonds9

About 2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 142450867) has the molecular formula C35H32F3NO5S and a molecular weight of 635.70 g/mol. Its IUPAC name is 2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID142450867
Molecular FormulaC35H32F3NO5S
Molecular Weight635.70 g/mol
Exact Mass635.20
IUPAC Name2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1cc(C)c2ccccc2c1S(=O)(=O)N(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C35H32F3NO5S/c1-22-18-23(2)32(30-11-6-5-10-29(22)30)45(42,43)39(21-28-16-17-31(44-28)35(36,37)38)20-24-12-14-25(15-13-24)26-8-7-9-27(19-26)34(3,4)33(40)41/h5-19H,20-21H2,1-4H3,(H,40,41)
InChIKeyGZINCFMTLVQOAK-UHFFFAOYSA-N
XLogP8.49
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.70
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic 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 2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 142450867) is 2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is Cc1cc(C)c2ccccc2c1S(=O)(=O)N(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of 2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is GZINCFMTLVQOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3NO5S/c1-22-18-23(2)32(30-11-6-5-10-29(22)30)45(42,43)39(21-28-16-17-31(44-28)35(36,37)38)20-24-12-14-25(15-13-24)26-8-7-9-27(19-26)34(3,4)33(40)41/h5-19H,20-21H2,1-4H3,(H,40,41).
What are the key properties of 2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 635.70 g/mol, XLogP of 8.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 142450867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).