methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate

C14H14F6N2O4 — CID 4593681

IUPACmethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate
SMILESCCC(=O)NC(Nc1ccc(OC(F)(F)F)cc1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H14F6N2O4/c1-3-10(23)22-12(11(24)25-2,13(15,16)17)21-8-4-6-9(7-5-8)26-14(18,19)20/h4-7,21H,3H2,1-2H3,(H,22,23)
InChIKeyUCIHCGBFAWQQHO-UHFFFAOYSA-N
MW388.26 g/mol
LogP2.95
Rot. Bonds6

About methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate

methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate (PubChem CID 4593681) has the molecular formula C14H14F6N2O4 and a molecular weight of 388.26 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate
PubChem CID4593681
Molecular FormulaC14H14F6N2O4
Molecular Weight388.26 g/mol
Exact Mass388.09
IUPAC Namemethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate
SMILESCCC(=O)NC(Nc1ccc(OC(F)(F)F)cc1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H14F6N2O4/c1-3-10(23)22-12(11(24)25-2,13(15,16)17)21-8-4-6-9(7-5-8)26-14(18,19)20/h4-7,21H,3H2,1-2H3,(H,22,23)
InChIKeyUCIHCGBFAWQQHO-UHFFFAOYSA-N
XLogP2.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)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
ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 7360801
ethyl 2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 546625
methyl 3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-[3-(trifluoromethyl)anilino]propanoate
CID 4640392
ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4228459
3,3,3-trifluoro-2,2-bis(4-methoxyanilino)-N-(4-methoxyphenyl)propanamide
CID 2380112
methyl 2-[4-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 4137146
ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate
CID 40553046
ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7641170
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate (CID 4593681) is methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate is CCC(=O)NC(Nc1ccc(OC(F)(F)F)cc1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate?
The InChIKey is UCIHCGBFAWQQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N2O4/c1-3-10(23)22-12(11(24)25-2,13(15,16)17)21-8-4-6-9(7-5-8)26-14(18,19)20/h4-7,21H,3H2,1-2H3,(H,22,23).
What are the key properties of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate?
methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate has a molecular weight of 388.26 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate is sourced from PubChem (CID 4593681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).