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

C21H21F3N2O5 — CID 4103973

IUPACethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(OC)cc1)(Nc1cccc(C(C)=O)c1)C(F)(F)F
InChIInChI=1S/C21H21F3N2O5/c1-4-31-19(29)20(21(22,23)24,25-16-7-5-6-15(12-16)13(2)27)26-18(28)14-8-10-17(30-3)11-9-14/h5-12,25H,4H2,1-3H3,(H,26,28)
InChIKeyQELAHHQGBBGHLL-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.56
Rot. Bonds8

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

ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate (PubChem CID 4103973) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
PubChem CID4103973
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Nameethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(OC)cc1)(Nc1cccc(C(C)=O)c1)C(F)(F)F
InChIInChI=1S/C21H21F3N2O5/c1-4-31-19(29)20(21(22,23)24,25-16-7-5-6-15(12-16)13(2)27)26-18(28)14-8-10-17(30-3)11-9-14/h5-12,25H,4H2,1-3H3,(H,26,28)
InChIKeyQELAHHQGBBGHLL-UHFFFAOYSA-N
XLogP3.56
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)anilino]propanoate
CID 4103970
ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
CID 3803099
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 7125083
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
CID 42555442
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 16764104
N-(3-acetylphenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651157
N-[2-[(3-acetylphenyl)carbamoylamino]ethyl]-4-methoxybenzamide
CID 47049634

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate?
The IUPAC name of ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate (CID 4103973) is ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate?
The canonical SMILES for ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate is CCOC(=O)C(NC(=O)c1ccc(OC)cc1)(Nc1cccc(C(C)=O)c1)C(F)(F)F.
What is the InChIKey of ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate?
The InChIKey is QELAHHQGBBGHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-4-31-19(29)20(21(22,23)24,25-16-7-5-6-15(12-16)13(2)27)26-18(28)14-8-10-17(30-3)11-9-14/h5-12,25H,4H2,1-3H3,(H,26,28).
What are the key properties of ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate?
ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate has a molecular weight of 438.40 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate is sourced from PubChem (CID 4103973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).