ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate

C19H18F4N2O3 — CID 7129810

IUPACethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate
SMILESCCOC(=O)[C@@](NC(=O)Nc1ccc(C)cc1)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H18F4N2O3/c1-3-28-16(26)18(19(21,22)23,13-6-8-14(20)9-7-13)25-17(27)24-15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3,(H2,24,25,27)/t18-/m0/s1
InChIKeyKKJYZXVTSCGSNC-SFHVURJKSA-N
MW398.36 g/mol
LogP4.28
Rot. Bonds5

About ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate

ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate (PubChem CID 7129810) has the molecular formula C19H18F4N2O3 and a molecular weight of 398.36 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate
PubChem CID7129810
Molecular FormulaC19H18F4N2O3
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate
SMILESCCOC(=O)[C@@](NC(=O)Nc1ccc(C)cc1)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H18F4N2O3/c1-3-28-16(26)18(19(21,22)23,13-6-8-14(20)9-7-13)25-17(27)24-15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3,(H2,24,25,27)/t18-/m0/s1
InChIKeyKKJYZXVTSCGSNC-SFHVURJKSA-N
XLogP4.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate 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 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[[4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]propanoate
CID 3515626
ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate
CID 5159228
ethyl (2R)-3,3,3-trifluoro-2-[(2-methylphenyl)carbamoylamino]-2-phenylpropanoate
CID 7129796
ethyl (2S)-3,3,3-trifluoro-2-[(2-methylphenyl)carbamoylamino]-2-phenylpropanoate
CID 7129795
ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate
CID 4641078
1-(4-fluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea
CID 71672992
ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate
CID 3811515
ethyl 2-(cyclohexylcarbamoylamino)-3,3,3-trifluoro-2-phenylpropanoate
CID 2968364
[(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate
CID 91200524
N-(4-fluorophenyl)-2-methyl-2-(4-methylphenyl)propanamide
CID 113198106
N-(4-fluorophenyl)acetamide;N-(4-methylphenyl)acetamide
CID 158705281
ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 659901

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate (CID 7129810) is ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate is CCOC(=O)[C@@](NC(=O)Nc1ccc(C)cc1)(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate?
The InChIKey is KKJYZXVTSCGSNC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18F4N2O3/c1-3-28-16(26)18(19(21,22)23,13-6-8-14(20)9-7-13)25-17(27)24-15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3,(H2,24,25,27)/t18-/m0/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate?
ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate has a molecular weight of 398.36 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 7129810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).