[1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C24H26F3NO4 — CID 10026713

IUPAC[1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OC1CCCN(c2ccc(C(C)=O)cc2)CC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H26F3NO4/c1-17(29)18-10-12-20(13-11-18)28-15-6-9-21(14-16-28)32-22(30)23(31-2,24(25,26)27)19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,6,9,14-16H2,1-2H3
InChIKeyALCVJPIUGCXFOC-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.90
Rot. Bonds6

About [1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10026713) has the molecular formula C24H26F3NO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is [1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10026713
Molecular FormulaC24H26F3NO4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name[1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OC1CCCN(c2ccc(C(C)=O)cc2)CC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H26F3NO4/c1-17(29)18-10-12-20(13-11-18)28-15-6-9-21(14-16-28)32-22(30)23(31-2,24(25,26)27)19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,6,9,14-16H2,1-2H3
InChIKeyALCVJPIUGCXFOC-UHFFFAOYSA-N
XLogP4.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10026713) is [1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)OC1CCCN(c2ccc(C(C)=O)cc2)CC1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ALCVJPIUGCXFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4/c1-17(29)18-10-12-20(13-11-18)28-15-6-9-21(14-16-28)32-22(30)23(31-2,24(25,26)27)19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,6,9,14-16H2,1-2H3.
What are the key properties of [1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 449.47 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylphenyl)azepan-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10026713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).