methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate

C14H12F3N3O4 — CID 3580849

IUPACmethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate
SMILESCOC(=O)C(NC(=O)c1ccco1)(Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C14H12F3N3O4/c1-23-12(22)13(14(15,16)17,19-10-6-2-3-7-18-10)20-11(21)9-5-4-8-24-9/h2-8H,1H3,(H,18,19)(H,20,21)
InChIKeyBHVLUMLAQJLSLL-UHFFFAOYSA-N
MW343.26 g/mol
LogP1.95
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate

methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate (PubChem CID 3580849) has the molecular formula C14H12F3N3O4 and a molecular weight of 343.26 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate
PubChem CID3580849
Molecular FormulaC14H12F3N3O4
Molecular Weight343.26 g/mol
Exact Mass343.08
IUPAC Namemethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate
SMILESCOC(=O)C(NC(=O)c1ccco1)(Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C14H12F3N3O4/c1-23-12(22)13(14(15,16)17,19-10-6-2-3-7-18-10)20-11(21)9-5-4-8-24-9/h2-8H,1H3,(H,18,19)(H,20,21)
InChIKeyBHVLUMLAQJLSLL-UHFFFAOYSA-N
XLogP1.95
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 51.95
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

methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate
CID 3708601
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
CID 3337235
ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 29093375
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate
CID 3751835
N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-2-ylmethylamino)propan-2-yl]furan-2-carboxamide
CID 658458
N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)furan-2-carboxamide
CID 21204899
ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
CID 2817935
methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 629469
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
CID 40596188
methyl 2-[[3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3644439
methyl 2,2-dimethyl-3-oxo-3-(pyridin-2-ylamino)propanoate
CID 115174756

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate (CID 3580849) is methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate is COC(=O)C(NC(=O)c1ccco1)(Nc1ccccn1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate?
The InChIKey is BHVLUMLAQJLSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4/c1-23-12(22)13(14(15,16)17,19-10-6-2-3-7-18-10)20-11(21)9-5-4-8-24-9/h2-8H,1H3,(H,18,19)(H,20,21).
What are the key properties of methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate?
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate has a molecular weight of 343.26 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate is sourced from PubChem (CID 3580849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).