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

C26H26F3NO3S — CID 59212130

IUPAC2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
SMILESCC(C)(Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2)C(=O)O
InChIInChI=1S/C26H26F3NO3S/c1-25(2,24(31)32)33-21-8-5-17-11-13-30(14-12-19(17)15-21)16-22-9-10-23(34-22)18-3-6-20(7-4-18)26(27,28)29/h3-10,15H,11-14,16H2,1-2H3,(H,31,32)
InChIKeyFOVXWODZMZNQOX-UHFFFAOYSA-N
MW489.56 g/mol
LogP6.28
Rot. Bonds6

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

2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid (PubChem CID 59212130) has the molecular formula C26H26F3NO3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
PubChem CID59212130
Molecular FormulaC26H26F3NO3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
SMILESCC(C)(Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2)C(=O)O
InChIInChI=1S/C26H26F3NO3S/c1-25(2,24(31)32)33-21-8-5-17-11-13-30(14-12-19(17)15-21)16-22-9-10-23(34-22)18-3-6-20(7-4-18)26(27,28)29/h3-10,15H,11-14,16H2,1-2H3,(H,31,32)
InChIKeyFOVXWODZMZNQOX-UHFFFAOYSA-N
XLogP6.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic 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-Methoxy-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10310952
4-(2-Naphthyloxy)-1-(3-thienylmethyl)piperidine-4-carboxylic acid
CID 70735674
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
2-Methyl-2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585238
2-Methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585289
2-[[3-[[4-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585290
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
2-[[3-[1-[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585342

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid (CID 59212130) is 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid is CC(C)(Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2)C(=O)O.
What is the InChIKey of 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The InChIKey is FOVXWODZMZNQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3S/c1-25(2,24(31)32)33-21-8-5-17-11-13-30(14-12-19(17)15-21)16-22-9-10-23(34-22)18-3-6-20(7-4-18)26(27,28)29/h3-10,15H,11-14,16H2,1-2H3,(H,31,32).
What are the key properties of 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid has a molecular weight of 489.56 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid is sourced from PubChem (CID 59212130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).