ethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate

C20H20ClF3N2O4 — CID 4103972

IUPACethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(OC)cc1)(Nc1cccc(Cl)c1C)C(F)(F)F
InChIInChI=1S/C20H20ClF3N2O4/c1-4-30-18(28)19(20(22,23)24,25-16-7-5-6-15(21)12(16)2)26-17(27)13-8-10-14(29-3)11-9-13/h5-11,25H,4H2,1-3H3,(H,26,27)
InChIKeyBPFRKNSPNSFWHY-UHFFFAOYSA-N
MW444.84 g/mol
LogP4.32
Rot. Bonds7

About ethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate

ethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate (PubChem CID 4103972) has the molecular formula C20H20ClF3N2O4 and a molecular weight of 444.84 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
PubChem CID4103972
Molecular FormulaC20H20ClF3N2O4
Molecular Weight444.84 g/mol
Exact Mass444.11
IUPAC Nameethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(OC)cc1)(Nc1cccc(Cl)c1C)C(F)(F)F
InChIInChI=1S/C20H20ClF3N2O4/c1-4-30-18(28)19(20(22,23)24,25-16-7-5-6-15(21)12(16)2)26-17(27)13-8-10-14(29-3)11-9-13/h5-11,25H,4H2,1-3H3,(H,26,27)
InChIKeyBPFRKNSPNSFWHY-UHFFFAOYSA-N
XLogP4.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.84
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate?
The IUPAC name of ethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate (CID 4103972) is ethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate?
The canonical SMILES for ethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate is CCOC(=O)C(NC(=O)c1ccc(OC)cc1)(Nc1cccc(Cl)c1C)C(F)(F)F.
What is the InChIKey of ethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate?
The InChIKey is BPFRKNSPNSFWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4/c1-4-30-18(28)19(20(22,23)24,25-16-7-5-6-15(21)12(16)2)26-17(27)13-8-10-14(29-3)11-9-13/h5-11,25H,4H2,1-3H3,(H,26,27).
What are the key properties of ethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate?
ethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate has a molecular weight of 444.84 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-methylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate is sourced from PubChem (CID 4103972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).