N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

C19H19F15N2O3 — CID 101393227

IUPACN-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
SMILESCCC1C(=O)N(CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C1C
InChIInChI=1S/C19H19F15N2O3/c1-3-9-8(2)10(37)36(11(9)38)7-5-4-6-35-12(39)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h8-9H,3-7H2,1-2H3,(H,35,39)
InChIKeySEIJDQMATDILKU-UHFFFAOYSA-N
MW608.34 g/mol
LogP5.29
Rot. Bonds12

About N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide (PubChem CID 101393227) has the molecular formula C19H19F15N2O3 and a molecular weight of 608.34 g/mol. Its IUPAC name is N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide.

Molecular Properties

Compound NameN-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
PubChem CID101393227
Molecular FormulaC19H19F15N2O3
Molecular Weight608.34 g/mol
Exact Mass608.12
IUPAC NameN-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
SMILESCCC1C(=O)N(CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C1C
InChIInChI=1S/C19H19F15N2O3/c1-3-9-8(2)10(37)36(11(9)38)7-5-4-6-35-12(39)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h8-9H,3-7H2,1-2H3,(H,35,39)
InChIKeySEIJDQMATDILKU-UHFFFAOYSA-N
XLogP5.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.34
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The IUPAC name of N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide (CID 101393227) is N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide.
What is the SMILES notation for N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The canonical SMILES for N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide is CCC1C(=O)N(CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C1C.
What is the InChIKey of N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The InChIKey is SEIJDQMATDILKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F15N2O3/c1-3-9-8(2)10(37)36(11(9)38)7-5-4-6-35-12(39)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h8-9H,3-7H2,1-2H3,(H,35,39).
What are the key properties of N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide has a molecular weight of 608.34 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide is sourced from PubChem (CID 101393227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).