ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate

C14H15F6N3O4 — CID 3243864

IUPACethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate
SMILESCCOC(=O)C(NC(=O)Nc1cccc(C)n1)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F6N3O4/c1-3-26-10(24)13(14(18,19)20,27-7-12(15,16)17)23-11(25)22-9-6-4-5-8(2)21-9/h4-6H,3,7H2,1-2H3,(H2,21,22,23,25)
InChIKeyKBWLBUHVNPFZOP-UHFFFAOYSA-N
MW403.28 g/mol
LogP2.91
Rot. Bonds6

About ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate

ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 3243864) has the molecular formula C14H15F6N3O4 and a molecular weight of 403.28 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate
PubChem CID3243864
Molecular FormulaC14H15F6N3O4
Molecular Weight403.28 g/mol
Exact Mass403.10
IUPAC Nameethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate
SMILESCCOC(=O)C(NC(=O)Nc1cccc(C)n1)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F6N3O4/c1-3-26-10(24)13(14(18,19)20,27-7-12(15,16)17)23-11(25)22-9-6-4-5-8(2)21-9/h4-6H,3,7H2,1-2H3,(H2,21,22,23,25)
InChIKeyKBWLBUHVNPFZOP-UHFFFAOYSA-N
XLogP2.91
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 52.91
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 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate (CID 3243864) is ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate is CCOC(=O)C(NC(=O)Nc1cccc(C)n1)(OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate?
The InChIKey is KBWLBUHVNPFZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6N3O4/c1-3-26-10(24)13(14(18,19)20,27-7-12(15,16)17)23-11(25)22-9-6-4-5-8(2)21-9/h4-6H,3,7H2,1-2H3,(H2,21,22,23,25).
What are the key properties of ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate?
ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 403.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 3243864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).