ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate

C18H17F4N3O3 — CID 5159228

IUPACethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate
SMILESCCOC(=O)C(NC(=O)Nc1cc(C)ccn1)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C18H17F4N3O3/c1-3-28-15(26)17(18(20,21)22,12-4-6-13(19)7-5-12)25-16(27)24-14-10-11(2)8-9-23-14/h4-10H,3H2,1-2H3,(H2,23,24,25,27)
InChIKeyGRYIXJLWVPRTNL-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.67
Rot. Bonds5

About ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate

ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate (PubChem CID 5159228) has the molecular formula C18H17F4N3O3 and a molecular weight of 399.34 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate
PubChem CID5159228
Molecular FormulaC18H17F4N3O3
Molecular Weight399.34 g/mol
Exact Mass399.12
IUPAC Nameethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate
SMILESCCOC(=O)C(NC(=O)Nc1cc(C)ccn1)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C18H17F4N3O3/c1-3-28-15(26)17(18(20,21)22,12-4-6-13(19)7-5-12)25-16(27)24-14-10-11(2)8-9-23-14/h4-10H,3H2,1-2H3,(H2,23,24,25,27)
InChIKeyGRYIXJLWVPRTNL-UHFFFAOYSA-N
XLogP3.67
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)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 (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate
CID 7129810
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 (2R)-3,3,3-trifluoro-2-[(2-methylphenyl)carbamoylamino]-2-phenylpropanoate
CID 7129796
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
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
3-(4-fluorophenoxy)-N-(4-methyl-2-pyridinyl)propanamide
CID 47351806
ethyl 2-(cyclohexylcarbamoylamino)-3,3,3-trifluoro-2-phenylpropanoate
CID 2968364
ethane;1-ethyl-3-(4-methyl-2-pyridinyl)urea
CID 170575881
2,2,2-trifluoro-N-(4-methyl-2-pyridinyl)acetamide
CID 3568056
1-(4-tert-butylphenyl)-3-(4-methyl-2-pyridinyl)urea
CID 108884892
3,4,5-triethoxy-N-(4-methyl-2-pyridinyl)benzamide
CID 649583
N-[3,5-bis(trifluoromethyl)phenyl]-N'-(4-methyl-2-pyridinyl)oxamide
CID 108530336

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate (CID 5159228) is ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate is CCOC(=O)C(NC(=O)Nc1cc(C)ccn1)(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate?
The InChIKey is GRYIXJLWVPRTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O3/c1-3-28-15(26)17(18(20,21)22,12-4-6-13(19)7-5-12)25-16(27)24-14-10-11(2)8-9-23-14/h4-10H,3H2,1-2H3,(H2,23,24,25,27).
What are the key properties of ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate?
ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate has a molecular weight of 399.34 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methyl-2-pyridinyl)carbamoylamino]propanoate is sourced from PubChem (CID 5159228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).