2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid

C28H31F2NO3S — CID 59212220

IUPAC2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
SMILESCc1c(-c2ccc(C(C)(F)F)cc2)csc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1
InChIInChI=1S/C28H31F2NO3S/c1-18-24(20-5-8-22(9-6-20)28(4,29)30)17-35-25(18)16-31-13-11-19-7-10-23(15-21(19)12-14-31)34-27(2,3)26(32)33/h5-10,15,17H,11-14,16H2,1-4H3,(H,32,33)
InChIKeyUKOJOEMTSVYBCO-UHFFFAOYSA-N
MW499.62 g/mol
LogP6.68
Rot. Bonds7

About 2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid

2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid (PubChem CID 59212220) has the molecular formula C28H31F2NO3S and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
PubChem CID59212220
Molecular FormulaC28H31F2NO3S
Molecular Weight499.62 g/mol
Exact Mass499.20
IUPAC Name2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
SMILESCc1c(-c2ccc(C(C)(F)F)cc2)csc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1
InChIInChI=1S/C28H31F2NO3S/c1-18-24(20-5-8-22(9-6-20)28(4,29)30)17-35-25(18)16-31-13-11-19-7-10-23(15-21(19)12-14-31)34-27(2,3)26(32)33/h5-10,15,17H,11-14,16H2,1-4H3,(H,32,33)
InChIKeyUKOJOEMTSVYBCO-UHFFFAOYSA-N
XLogP6.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-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

Related Compounds

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
2-[[3-[1-[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585345
2-[[3-[[5-[4-(Trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585394

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid (CID 59212220) is 2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid is Cc1c(-c2ccc(C(C)(F)F)cc2)csc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1.
What is the InChIKey of 2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid?
The InChIKey is UKOJOEMTSVYBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2NO3S/c1-18-24(20-5-8-22(9-6-20)28(4,29)30)17-35-25(18)16-31-13-11-19-7-10-23(15-21(19)12-14-31)34-27(2,3)26(32)33/h5-10,15,17H,11-14,16H2,1-4H3,(H,32,33).
What are the key properties of 2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid?
2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid has a molecular weight of 499.62 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[4-(1,1-difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 59212220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).