2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid

C25H24F3NO3S — CID 23585340

IUPAC2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
SMILESCC1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)s2)CCc2ccc(OCC(=O)O)cc21
InChIInChI=1S/C25H24F3NO3S/c1-16-13-29(11-10-17-4-7-20(12-22(16)17)32-15-24(30)31)14-21-8-9-23(33-21)18-2-5-19(6-3-18)25(26,27)28/h2-9,12,16H,10-11,13-15H2,1H3,(H,30,31)
InChIKeyYDDUPHKIIWZPAQ-UHFFFAOYSA-N
MW475.53 g/mol
LogP6.06
Rot. Bonds6

About 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid

2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (PubChem CID 23585340) has the molecular formula C25H24F3NO3S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
PubChem CID23585340
Molecular FormulaC25H24F3NO3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Name2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
SMILESCC1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)s2)CCc2ccc(OCC(=O)O)cc21
InChIInChI=1S/C25H24F3NO3S/c1-16-13-29(11-10-17-4-7-20(12-22(16)17)32-15-24(30)31)14-21-8-9-23(33-21)18-2-5-19(6-3-18)25(26,27)28/h2-9,12,16H,10-11,13-15H2,1H3,(H,30,31)
InChIKeyYDDUPHKIIWZPAQ-UHFFFAOYSA-N
XLogP6.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-((4-Phenyl-5-trifluoromethyl-2-thienyl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10127475
1-(3-Methyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10288527
1-(4-((4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)pyrrolidine-3-carboxylic acid
CID 10195325
1-(3-Methoxy-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10310952
1-(3-Fluoro-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11248292
1-(3-Ethyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11271470
2-[1-[[4-[[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 9826215
1-[[3-Methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 10239046
2-[[3-[[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 16752722
2-[[3-[[3-Methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585192
2-Methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585236
2-[[3-[[3-Methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585237

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (CID 23585340) is 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is CC1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)s2)CCc2ccc(OCC(=O)O)cc21.
What is the InChIKey of 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The InChIKey is YDDUPHKIIWZPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3S/c1-16-13-29(11-10-17-4-7-20(12-22(16)17)32-15-24(30)31)14-21-8-9-23(33-21)18-2-5-19(6-3-18)25(26,27)28/h2-9,12,16H,10-11,13-15H2,1H3,(H,30,31).
What are the key properties of 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid has a molecular weight of 475.53 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is sourced from PubChem (CID 23585340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).