ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate

C19H17ClF4N2O3 — CID 563571

IUPACethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H17ClF4N2O3/c1-2-29-17(28)18(19(22,23)24,25-13-8-9-15(21)14(20)11-13)26-16(27)10-12-6-4-3-5-7-12/h3-9,11,25H,2,10H2,1H3,(H,26,27)
InChIKeyGAFYOMSHIKXZJT-UHFFFAOYSA-N
MW432.80 g/mol
LogP4.07
Rot. Bonds7

About ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate

ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate (PubChem CID 563571) has the molecular formula C19H17ClF4N2O3 and a molecular weight of 432.80 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
PubChem CID563571
Molecular FormulaC19H17ClF4N2O3
Molecular Weight432.80 g/mol
Exact Mass432.09
IUPAC Nameethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H17ClF4N2O3/c1-2-29-17(28)18(19(22,23)24,25-13-8-9-15(21)14(20)11-13)26-16(27)10-12-6-4-3-5-7-12/h3-9,11,25H,2,10H2,1H3,(H,26,27)
InChIKeyGAFYOMSHIKXZJT-UHFFFAOYSA-N
XLogP4.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.80
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate
CID 46499839
ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
CID 42555442
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
CID 40596188
ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
CID 2817935
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate (CID 563571) is ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate is CCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1ccc(F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate?
The InChIKey is GAFYOMSHIKXZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O3/c1-2-29-17(28)18(19(22,23)24,25-13-8-9-15(21)14(20)11-13)26-16(27)10-12-6-4-3-5-7-12/h3-9,11,25H,2,10H2,1H3,(H,26,27).
What are the key properties of ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate?
ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate has a molecular weight of 432.80 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 563571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).