ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate

C25H28F3NO4 — CID 68639862

IUPACethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccccc2CNCCC(=O)C2CC2)c(OC)c(C(F)(F)F)c1
InChIInChI=1S/C25H28F3NO4/c1-3-33-23(31)14-16-12-20(24(32-2)21(13-16)25(26,27)28)19-7-5-4-6-18(19)15-29-11-10-22(30)17-8-9-17/h4-7,12-13,17,29H,3,8-11,14-15H2,1-2H3
InChIKeyUKCXCRFTKDAEPZ-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.95
Rot. Bonds11

About ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate

ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate (PubChem CID 68639862) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate
PubChem CID68639862
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Nameethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccccc2CNCCC(=O)C2CC2)c(OC)c(C(F)(F)F)c1
InChIInChI=1S/C25H28F3NO4/c1-3-33-23(31)14-16-12-20(24(32-2)21(13-16)25(26,27)28)19-7-5-4-6-18(19)15-29-11-10-22(30)17-8-9-17/h4-7,12-13,17,29H,3,8-11,14-15H2,1-2H3
InChIKeyUKCXCRFTKDAEPZ-UHFFFAOYSA-N
XLogP4.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate
CID 68639860
ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetate
CID 66607227
ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate
CID 66607840
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid
CID 66604258
ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
CID 126479427
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607898
2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 68632775
benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate
CID 118619870
ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 170999588
ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate
CID 174381996
ethyl 2-[3-[2-(ethylaminomethyl)-4-fluorophenyl]-4-methoxyphenyl]acetate
CID 58149135
ethyl 2-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 11974616

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate (CID 68639862) is ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(-c2ccccc2CNCCC(=O)C2CC2)c(OC)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is UKCXCRFTKDAEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-3-33-23(31)14-16-12-20(24(32-2)21(13-16)25(26,27)28)19-7-5-4-6-18(19)15-29-11-10-22(30)17-8-9-17/h4-7,12-13,17,29H,3,8-11,14-15H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 463.50 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 68639862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).