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

C26H26F3NO3S — CID 23585345

IUPAC2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
SMILESCCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(OCC(=O)O)cc2CC1
InChIInChI=1S/C26H26F3NO3S/c1-2-22(24-10-9-23(34-24)18-3-6-20(7-4-18)26(27,28)29)30-13-11-17-5-8-21(33-16-25(31)32)15-19(17)12-14-30/h3-10,15,22H,2,11-14,16H2,1H3,(H,31,32)
InChIKeyIHEWEQVAJTZENA-UHFFFAOYSA-N
MW489.56 g/mol
LogP6.45
Rot. Bonds7

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

2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (PubChem CID 23585345) has the molecular formula C26H26F3NO3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
PubChem CID23585345
Molecular FormulaC26H26F3NO3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
SMILESCCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(OCC(=O)O)cc2CC1
InChIInChI=1S/C26H26F3NO3S/c1-2-22(24-10-9-23(34-24)18-3-6-20(7-4-18)26(27,28)29)30-13-11-17-5-8-21(33-16-25(31)32)15-19(17)12-14-30/h3-10,15,22H,2,11-14,16H2,1H3,(H,31,32)
InChIKeyIHEWEQVAJTZENA-UHFFFAOYSA-N
XLogP6.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[5-[4-(Trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585394
1-[[3-[[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid
CID 23585447
2-Hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone
CID 58989536

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The IUPAC name of 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) is 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is CCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(OCC(=O)O)cc2CC1.
What is the InChIKey of 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The InChIKey is IHEWEQVAJTZENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3S/c1-2-22(24-10-9-23(34-24)18-3-6-20(7-4-18)26(27,28)29)30-13-11-17-5-8-21(33-16-25(31)32)15-19(17)12-14-30/h3-10,15,22H,2,11-14,16H2,1H3,(H,31,32).
What are the key properties of 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid has a molecular weight of 489.56 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is sourced from PubChem (CID 23585345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).