5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid

C25H28F3NO3 — CID 130293513

IUPAC5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid
SMILESO=C(O)CCCCN1CCCc2c(cccc2OC/C=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H28F3NO3/c26-25(27,28)21-13-11-19(12-14-21)6-5-17-32-23-9-3-7-20-18-29(16-4-8-22(20)23)15-2-1-10-24(30)31/h3,5-7,9,11-14H,1-2,4,8,10,15-18H2,(H,30,31)/b6-5+
InChIKeyUYGRWBIYPDURAF-AATRIKPKSA-N
MW447.50 g/mol
LogP5.80
Rot. Bonds9

About 5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid

5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid (PubChem CID 130293513) has the molecular formula C25H28F3NO3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid
PubChem CID130293513
Molecular FormulaC25H28F3NO3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid
SMILESO=C(O)CCCCN1CCCc2c(cccc2OC/C=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H28F3NO3/c26-25(27,28)21-13-11-19(12-14-21)6-5-17-32-23-9-3-7-20-18-29(16-4-8-22(20)23)15-2-1-10-24(30)31/h3,5-7,9,11-14H,1-2,4,8,10,15-18H2,(H,30,31)/b6-5+
InChIKeyUYGRWBIYPDURAF-AATRIKPKSA-N
XLogP5.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid?
The IUPAC name of 5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid (CID 130293513) is 5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid?
The canonical SMILES for 5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid is O=C(O)CCCCN1CCCc2c(cccc2OC/C=C/c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid?
The InChIKey is UYGRWBIYPDURAF-AATRIKPKSA-N. The full InChI is InChI=1S/C25H28F3NO3/c26-25(27,28)21-13-11-19(12-14-21)6-5-17-32-23-9-3-7-20-18-29(16-4-8-22(20)23)15-2-1-10-24(30)31/h3,5-7,9,11-14H,1-2,4,8,10,15-18H2,(H,30,31)/b6-5+.
What are the key properties of 5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid?
5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid has a molecular weight of 447.50 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentanoic acid is sourced from PubChem (CID 130293513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).