3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid

C26H23F5N2O4 — CID 44526683

IUPAC3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCc2cc(NC(=O)C=Cc3ccc(-c4ccc(F)cc4F)o3)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F2N2O2.C2HF3O2/c1-28-12-2-3-16-13-19(6-4-17(16)15-28)27-24(29)11-8-20-7-10-23(30-20)21-9-5-18(25)14-22(21)26;3-2(4,5)1(6)7/h4-11,13-14H,2-3,12,15H2,1H3,(H,27,29);(H,6,7)
InChIKeyFSILVIXSNPPYNP-UHFFFAOYSA-N
MW522.47 g/mol
LogP5.89
Rot. Bonds4

About 3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid

3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 44526683) has the molecular formula C26H23F5N2O4 and a molecular weight of 522.47 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID44526683
Molecular FormulaC26H23F5N2O4
Molecular Weight522.47 g/mol
Exact Mass522.16
IUPAC Name3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCc2cc(NC(=O)C=Cc3ccc(-c4ccc(F)cc4F)o3)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F2N2O2.C2HF3O2/c1-28-12-2-3-16-13-19(6-4-17(16)15-28)27-24(29)11-8-20-7-10-23(30-20)21-9-5-18(25)14-22(21)26;3-2(4,5)1(6)7/h4-11,13-14H,2-3,12,15H2,1H3,(H,27,29);(H,6,7)
InChIKeyFSILVIXSNPPYNP-UHFFFAOYSA-N
XLogP5.89
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid (CID 44526683) is 3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid is CN1CCCc2cc(NC(=O)C=Cc3ccc(-c4ccc(F)cc4F)o3)ccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is FSILVIXSNPPYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O2.C2HF3O2/c1-28-12-2-3-16-13-19(6-4-17(16)15-28)27-24(29)11-8-20-7-10-23(30-20)21-9-5-18(25)14-22(21)26;3-2(4,5)1(6)7/h4-11,13-14H,2-3,12,15H2,1H3,(H,27,29);(H,6,7).
What are the key properties of 3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid?
3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 522.47 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-difluorophenyl)furan-2-yl]-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).