ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate

C17H15ClF3N3O3 — CID 4294357

IUPACethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccnc1)(Nc1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C17H15ClF3N3O3/c1-2-27-15(26)16(17(19,20)21,23-13-8-4-3-7-12(13)18)24-14(25)11-6-5-9-22-10-11/h3-10,23H,2H2,1H3,(H,24,25)
InChIKeyUHNLXNTZOFBREU-UHFFFAOYSA-N
MW401.77 g/mol
LogP3.40
Rot. Bonds6

About ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate

ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate (PubChem CID 4294357) has the molecular formula C17H15ClF3N3O3 and a molecular weight of 401.77 g/mol. Its IUPAC name is ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
PubChem CID4294357
Molecular FormulaC17H15ClF3N3O3
Molecular Weight401.77 g/mol
Exact Mass401.08
IUPAC Nameethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccnc1)(Nc1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C17H15ClF3N3O3/c1-2-27-15(26)16(17(19,20)21,23-13-8-4-3-7-12(13)18)24-14(25)11-6-5-9-22-10-11/h3-10,23H,2H2,1H3,(H,24,25)
InChIKeyUHNLXNTZOFBREU-UHFFFAOYSA-N
XLogP3.40
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 53.40
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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Related Compounds

ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 7035140
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
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 (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
CID 7035133
ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate
CID 5155959
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 16764104
ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate
CID 7745671
ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid
CID 159414829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
The IUPAC name of ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate (CID 4294357) is ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate.
What is the SMILES notation for ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
The canonical SMILES for ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate is CCOC(=O)C(NC(=O)c1cccnc1)(Nc1ccccc1Cl)C(F)(F)F.
What is the InChIKey of ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
The InChIKey is UHNLXNTZOFBREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3/c1-2-27-15(26)16(17(19,20)21,23-13-8-4-3-7-12(13)18)24-14(25)11-6-5-9-22-10-11/h3-10,23H,2H2,1H3,(H,24,25).
What are the key properties of ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate has a molecular weight of 401.77 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate is sourced from PubChem (CID 4294357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).