methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate

C19H14F9N3O4 — CID 4640392

IUPACmethyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H14F9N3O4/c1-34-14(32)16(18(23,24)25,30-12-4-2-3-10(9-12)17(20,21)22)31-15(33)29-11-5-7-13(8-6-11)35-19(26,27)28/h2-9,30H,1H3,(H2,29,31,33)
InChIKeyXAALKDJGTUUBOG-UHFFFAOYSA-N
MW519.32 g/mol
LogP5.27
Rot. Bonds6

About methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate

methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate (PubChem CID 4640392) has the molecular formula C19H14F9N3O4 and a molecular weight of 519.32 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate
PubChem CID4640392
Molecular FormulaC19H14F9N3O4
Molecular Weight519.32 g/mol
Exact Mass519.08
IUPAC Namemethyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H14F9N3O4/c1-34-14(32)16(18(23,24)25,30-12-4-2-3-10(9-12)17(20,21)22)31-15(33)29-11-5-7-13(8-6-11)35-19(26,27)28/h2-9,30H,1H3,(H2,29,31,33)
InChIKeyXAALKDJGTUUBOG-UHFFFAOYSA-N
XLogP5.27
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.32
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]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

methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 40842222
methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4593681
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
2-(4-chlorophenoxy)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 982295
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
N-(4-propan-2-yloxyphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108987361
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71672954
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61315924
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 139384591

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate (CID 4640392) is methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate is COC(=O)C(NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate?
The InChIKey is XAALKDJGTUUBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F9N3O4/c1-34-14(32)16(18(23,24)25,30-12-4-2-3-10(9-12)17(20,21)22)31-15(33)29-11-5-7-13(8-6-11)35-19(26,27)28/h2-9,30H,1H3,(H2,29,31,33).
What are the key properties of methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate?
methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate has a molecular weight of 519.32 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 4640392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).