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

C25H24F3NO3S — CID 23585342

IUPAC2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
SMILESCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(OCC(=O)O)cc2CC1
InChIInChI=1S/C25H24F3NO3S/c1-16(22-8-9-23(33-22)18-2-5-20(6-3-18)25(26,27)28)29-12-10-17-4-7-21(32-15-24(30)31)14-19(17)11-13-29/h2-9,14,16H,10-13,15H2,1H3,(H,30,31)
InChIKeyOILSULJAFRUUIP-UHFFFAOYSA-N
MW475.53 g/mol
LogP6.06
Rot. Bonds6

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

2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (PubChem CID 23585342) has the molecular formula C25H24F3NO3S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-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]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
PubChem CID23585342
Molecular FormulaC25H24F3NO3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Name2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
SMILESCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(OCC(=O)O)cc2CC1
InChIInChI=1S/C25H24F3NO3S/c1-16(22-8-9-23(33-22)18-2-5-20(6-3-18)25(26,27)28)29-12-10-17-4-7-21(32-15-24(30)31)14-19(17)11-13-29/h2-9,14,16H,10-13,15H2,1H3,(H,30,31)
InChIKeyOILSULJAFRUUIP-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-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-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]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (CID 23585342) is 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-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]ethyl]-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]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is CC(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]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The InChIKey is OILSULJAFRUUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3S/c1-16(22-8-9-23(33-22)18-2-5-20(6-3-18)25(26,27)28)29-12-10-17-4-7-21(32-15-24(30)31)14-19(17)11-13-29/h2-9,14,16H,10-13,15H2,1H3,(H,30,31).
What are the key properties of 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-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-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is sourced from PubChem (CID 23585342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).