ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate

C23H26F3NO4 — CID 10972172

IUPACethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(OC)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H26F3NO4/c1-4-17(22(29)31-5-2)11-15-9-10-20(30-3)19(13-15)21(28)27-14-16-7-6-8-18(12-16)23(24,25)26/h6-10,12-13,17H,4-5,11,14H2,1-3H3,(H,27,28)
InChIKeyOBRGNMQASRXSIA-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.78
Rot. Bonds9

About ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate

ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate (PubChem CID 10972172) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
PubChem CID10972172
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Nameethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(OC)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H26F3NO4/c1-4-17(22(29)31-5-2)11-15-9-10-20(30-3)19(13-15)21(28)27-14-16-7-6-8-18(12-16)23(24,25)26/h6-10,12-13,17H,4-5,11,14H2,1-3H3,(H,27,28)
InChIKeyOBRGNMQASRXSIA-UHFFFAOYSA-N
XLogP4.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 10874221
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxy]propanoate
CID 20777423
4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid
CID 69243930
ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate
CID 11727819
5-[2-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)butyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 18678028
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
CID 59218928
5-(2,4-dioxo-1,3-thiazolidin-5-yl)-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 15426631
2-[[4-methoxy-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11760451
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate (CID 10972172) is ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate is CCOC(=O)C(CC)Cc1ccc(OC)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate?
The InChIKey is OBRGNMQASRXSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4/c1-4-17(22(29)31-5-2)11-15-9-10-20(30-3)19(13-15)21(28)27-14-16-7-6-8-18(12-16)23(24,25)26/h6-10,12-13,17H,4-5,11,14H2,1-3H3,(H,27,28).
What are the key properties of ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate?
ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate has a molecular weight of 437.46 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate is sourced from PubChem (CID 10972172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).