methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate

C21H21F4NO5 — CID 20777435

IUPACmethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)c(C(=O)NCc2ccc(F)cc2)c1)OCC(F)(F)F
InChIInChI=1S/C21H21F4NO5/c1-29-17-8-5-14(10-18(20(28)30-2)31-12-21(23,24)25)9-16(17)19(27)26-11-13-3-6-15(22)7-4-13/h3-9,18H,10-12H2,1-2H3,(H,26,27)
InChIKeyUQTSSKJVVLIAKI-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.43
Rot. Bonds9

About methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate

methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 20777435) has the molecular formula C21H21F4NO5 and a molecular weight of 443.39 g/mol. Its IUPAC name is methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate
PubChem CID20777435
Molecular FormulaC21H21F4NO5
Molecular Weight443.39 g/mol
Exact Mass443.14
IUPAC Namemethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)c(C(=O)NCc2ccc(F)cc2)c1)OCC(F)(F)F
InChIInChI=1S/C21H21F4NO5/c1-29-17-8-5-14(10-18(20(28)30-2)31-12-21(23,24)25)9-16(17)19(27)26-11-13-3-6-15(22)7-4-13/h3-9,18H,10-12H2,1-2H3,(H,26,27)
InChIKeyUQTSSKJVVLIAKI-UHFFFAOYSA-N
XLogP3.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxy]propanoate
CID 20777423
3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid
CID 20777373
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
(2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 58031797
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
2-cyclohexyloxy-3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]propanoic acid;difluoromethane
CID 160771886
ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 10972172
5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 91486477
methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005
methyl 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2,2-dimethylpropanoate
CID 18678023
N-[(4-fluorophenyl)methyl]-2-methoxy-5-[methyl(methylsulfonyl)amino]benzamide
CID 28560777

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate?
The IUPAC name of methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate (CID 20777435) is methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate.
What is the SMILES notation for methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate?
The canonical SMILES for methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate is COC(=O)C(Cc1ccc(OC)c(C(=O)NCc2ccc(F)cc2)c1)OCC(F)(F)F.
What is the InChIKey of methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate?
The InChIKey is UQTSSKJVVLIAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO5/c1-29-17-8-5-14(10-18(20(28)30-2)31-12-21(23,24)25)9-16(17)19(27)26-11-13-3-6-15(22)7-4-13/h3-9,18H,10-12H2,1-2H3,(H,26,27).
What are the key properties of methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate?
methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 443.39 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 20777435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).