2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate

C22H25F3N2O4 — CID 59778484

IUPAC2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCCN(C)C(=O)C(O)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O4/c1-3-15-8-10-17(11-9-15)26-21(30)31-13-12-27(2)20(29)19(28)14-16-6-4-5-7-18(16)22(23,24)25/h4-11,19,28H,3,12-14H2,1-2H3,(H,26,30)
InChIKeyBXEZMANYLNNCBL-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.88
Rot. Bonds8

About 2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate

2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate (PubChem CID 59778484) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate
PubChem CID59778484
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCCN(C)C(=O)C(O)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O4/c1-3-15-8-10-17(11-9-15)26-21(30)31-13-12-27(2)20(29)19(28)14-16-6-4-5-7-18(16)22(23,24)25/h4-11,19,28H,3,12-14H2,1-2H3,(H,26,30)
InChIKeyBXEZMANYLNNCBL-UHFFFAOYSA-N
XLogP3.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(2-Hydroxydodecylamino)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10311746
[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate
CID 11192832
N-[[3-[3-fluoro-4-(3-hydroxy-4-oxocyclohexyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11523423
tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate
CID 14720152
N-[[(5S)-3-[3-fluoro-4-[2-(2-hydroxyacetyl)-1,2,3,4-tetrahydropyridin-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20638823
[1-[4-[4-[5-(Acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-2-hydroxyethyl]carbamic acid
CID 22274336
N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404031
N-[[3-[3-fluoro-4-[4-(2-hydroxyethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404219
[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate
CID 24875580
(2,2,2-Trifluoro-ethyl)-carbamic acid (S)-1-[(S)-5-(2-hydroxy-ethyl)-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-ylcarbamoyl]-ethyl ester
CID 24875582
2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate
CID 25025607
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid
CID 54537259

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate?
The IUPAC name of 2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate (CID 59778484) is 2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate.
What is the SMILES notation for 2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate?
The canonical SMILES for 2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OCCN(C)C(=O)C(O)Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate?
The InChIKey is BXEZMANYLNNCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-3-15-8-10-17(11-9-15)26-21(30)31-13-12-27(2)20(29)19(28)14-16-6-4-5-7-18(16)22(23,24)25/h4-11,19,28H,3,12-14H2,1-2H3,(H,26,30).
What are the key properties of 2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate?
2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate has a molecular weight of 438.45 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoyl]-methylamino]ethyl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 59778484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).