ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate

C21H17F21N4O5 — CID 636180

IUPACethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate
SMILESCCOC(=O)C(CCCCN=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H17F21N4O5/c1-2-51-8(47)7(44-9(48)13(22,23)16(28,29)19(34,35)36)5-3-4-6-43-12(45-10(49)14(24,25)17(30,31)20(37,38)39)46-11(50)15(26,27)18(32,33)21(40,41)42/h7H,2-6H2,1H3,(H,44,48)(H2,43,45,46,49,50)
InChIKeyWMMDRBXJRMYMHW-UHFFFAOYSA-N
MW804.35 g/mol
LogP5.29
Rot. Bonds14

About ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate

ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate (PubChem CID 636180) has the molecular formula C21H17F21N4O5 and a molecular weight of 804.35 g/mol. Its IUPAC name is ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate.

Molecular Properties

Compound Nameethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate
PubChem CID636180
Molecular FormulaC21H17F21N4O5
Molecular Weight804.35 g/mol
Exact Mass804.09
IUPAC Nameethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate
SMILESCCOC(=O)C(CCCCN=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H17F21N4O5/c1-2-51-8(47)7(44-9(48)13(22,23)16(28,29)19(34,35)36)5-3-4-6-43-12(45-10(49)14(24,25)17(30,31)20(37,38)39)46-11(50)15(26,27)18(32,33)21(40,41)42/h7H,2-6H2,1H3,(H,44,48)(H2,43,45,46,49,50)
InChIKeyWMMDRBXJRMYMHW-UHFFFAOYSA-N
XLogP5.29
TPSA125.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.35
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate with MolForge

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Related Compounds

ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
CID 91745226
(4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate
CID 71408430
decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
CID 91740138
(4S)-5-ethoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 71408414
ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 20593462
heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
CID 91740733
sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate
CID 146077694
ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
CID 20593453
methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 90995953
tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134235361
ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424
(4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid
CID 71408409

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate?
The IUPAC name of ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate (CID 636180) is ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate.
What is the SMILES notation for ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate?
The canonical SMILES for ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate is CCOC(=O)C(CCCCN=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate?
The InChIKey is WMMDRBXJRMYMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F21N4O5/c1-2-51-8(47)7(44-9(48)13(22,23)16(28,29)19(34,35)36)5-3-4-6-43-12(45-10(49)14(24,25)17(30,31)20(37,38)39)46-11(50)15(26,27)18(32,33)21(40,41)42/h7H,2-6H2,1H3,(H,44,48)(H2,43,45,46,49,50).
What are the key properties of ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate?
ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate has a molecular weight of 804.35 g/mol, XLogP of 5.29, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)methylideneamino]-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate is sourced from PubChem (CID 636180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).