dimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate

C16H12F10N2O4 — CID 14013922

IUPACdimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)c(C(=O)OC)c1NC1CC1
InChIInChI=1S/C16H12F10N2O4/c1-31-11(29)6-8(27-5-3-4-5)7(12(30)32-2)10(14(19,20)16(24,25)26)28-9(6)13(17,18)15(21,22)23/h5H,3-4H2,1-2H3,(H,27,28)
InChIKeySNPKURQCEKECJB-UHFFFAOYSA-N
MW486.26 g/mol
LogP4.54
Rot. Bonds6

About dimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate

dimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate (PubChem CID 14013922) has the molecular formula C16H12F10N2O4 and a molecular weight of 486.26 g/mol. Its IUPAC name is dimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate
PubChem CID14013922
Molecular FormulaC16H12F10N2O4
Molecular Weight486.26 g/mol
Exact Mass486.06
IUPAC Namedimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)c(C(=O)OC)c1NC1CC1
InChIInChI=1S/C16H12F10N2O4/c1-31-11(29)6-8(27-5-3-4-5)7(12(30)32-2)10(14(19,20)16(24,25)26)28-9(6)13(17,18)15(21,22)23/h5H,3-4H2,1-2H3,(H,27,28)
InChIKeySNPKURQCEKECJB-UHFFFAOYSA-N
XLogP4.54
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.26
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate (CID 14013922) is dimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate is COC(=O)c1c(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)c(C(=O)OC)c1NC1CC1.
What is the InChIKey of dimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate?
The InChIKey is SNPKURQCEKECJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F10N2O4/c1-31-11(29)6-8(27-5-3-4-5)7(12(30)32-2)10(14(19,20)16(24,25)26)28-9(6)13(17,18)15(21,22)23/h5H,3-4H2,1-2H3,(H,27,28).
What are the key properties of dimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate?
dimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate has a molecular weight of 486.26 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(cyclopropylamino)-2,6-bis(1,1,2,2,2-pentafluoroethyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 14013922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).