phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate

C25H28F3NO5 — CID 69460350

IUPACphenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate
SMILESCC(=O)Oc1c(C(=O)Oc2ccccc2)ccc(C(F)(F)F)c1C1(O)CCCCC1CN(C)C
InChIInChI=1S/C25H28F3NO5/c1-16(30)33-22-19(23(31)34-18-10-5-4-6-11-18)12-13-20(25(26,27)28)21(22)24(32)14-8-7-9-17(24)15-29(2)3/h4-6,10-13,17,32H,7-9,14-15H2,1-3H3
InChIKeyAEJYYCYVGMBGOE-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.79
Rot. Bonds6

About phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate

phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate (PubChem CID 69460350) has the molecular formula C25H28F3NO5 and a molecular weight of 479.50 g/mol. Its IUPAC name is phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namephenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate
PubChem CID69460350
Molecular FormulaC25H28F3NO5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Namephenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate
SMILESCC(=O)Oc1c(C(=O)Oc2ccccc2)ccc(C(F)(F)F)c1C1(O)CCCCC1CN(C)C
InChIInChI=1S/C25H28F3NO5/c1-16(30)33-22-19(23(31)34-18-10-5-4-6-11-18)12-13-20(25(26,27)28)21(22)24(32)14-8-7-9-17(24)15-29(2)3/h4-6,10-13,17,32H,7-9,14-15H2,1-3H3
InChIKeyAEJYYCYVGMBGOE-UHFFFAOYSA-N
XLogP4.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate 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 phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate?
The IUPAC name of phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate (CID 69460350) is phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate?
The canonical SMILES for phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate is CC(=O)Oc1c(C(=O)Oc2ccccc2)ccc(C(F)(F)F)c1C1(O)CCCCC1CN(C)C.
What is the InChIKey of phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate?
The InChIKey is AEJYYCYVGMBGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO5/c1-16(30)33-22-19(23(31)34-18-10-5-4-6-11-18)12-13-20(25(26,27)28)21(22)24(32)14-8-7-9-17(24)15-29(2)3/h4-6,10-13,17,32H,7-9,14-15H2,1-3H3.
What are the key properties of phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate?
phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate has a molecular weight of 479.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-acetyloxy-3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 69460350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).