ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate

C21H20F3N3O5S — CID 67133087

IUPACethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1cnc(SC)nc1)N(C(=O)c1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C21H20F3N3O5S/c1-3-31-19(30)16(17(28)13-10-25-20(33-2)26-11-13)27(14-6-7-14)18(29)12-4-8-15(9-5-12)32-21(22,23)24/h4-5,8-11,14,16H,3,6-7H2,1-2H3
InChIKeyBPOYMMDXHNZWHA-UHFFFAOYSA-N
MW483.47 g/mol
LogP3.52
Rot. Bonds9

About ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate

ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate (PubChem CID 67133087) has the molecular formula C21H20F3N3O5S and a molecular weight of 483.47 g/mol. Its IUPAC name is ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
PubChem CID67133087
Molecular FormulaC21H20F3N3O5S
Molecular Weight483.47 g/mol
Exact Mass483.11
IUPAC Nameethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1cnc(SC)nc1)N(C(=O)c1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C21H20F3N3O5S/c1-3-31-19(30)16(17(28)13-10-25-20(33-2)26-11-13)27(14-6-7-14)18(29)12-4-8-15(9-5-12)32-21(22,23)24/h4-5,8-11,14,16H,3,6-7H2,1-2H3
InChIKeyBPOYMMDXHNZWHA-UHFFFAOYSA-N
XLogP3.52
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate 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 (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 26985150
3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid
CID 150578600
N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide
CID 51093391
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873
N-cycloheptyl-N-methyl-4-(trifluoromethoxy)benzamide
CID 55469129
N,N-di(propan-2-yl)-4-(trifluoromethoxy)benzamide;ethane
CID 143270772
N-(2-cyanoethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide
CID 115592849
N-cyclopropyl-N-methyl-4-(trifluoromethoxy)aniline
CID 174736613
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
ethyl 2-fluoro-2-[4-(trifluoromethoxy)phenoxy]acetate
CID 113497366
ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 138972233
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate (CID 67133087) is ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1cnc(SC)nc1)N(C(=O)c1ccc(OC(F)(F)F)cc1)C1CC1.
What is the InChIKey of ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate?
The InChIKey is BPOYMMDXHNZWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5S/c1-3-31-19(30)16(17(28)13-10-25-20(33-2)26-11-13)27(14-6-7-14)18(29)12-4-8-15(9-5-12)32-21(22,23)24/h4-5,8-11,14,16H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate?
ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate has a molecular weight of 483.47 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate is sourced from PubChem (CID 67133087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).