1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide

C20H19F17N2O3 — CID 87460026

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide
SMILESO=C(C1=CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)N(CCO)CCO
InChIInChI=1S/C20H19F17N2O3/c21-13(22,3-6-38-4-1-11(2-5-38)12(42)39(7-9-40)8-10-41)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h1-2,4,40-41H,3,5-10H2
InChIKeyYWINRQMGFDHOPJ-UHFFFAOYSA-N
MW658.35 g/mol
LogP4.95
Rot. Bonds14

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide

1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide (PubChem CID 87460026) has the molecular formula C20H19F17N2O3 and a molecular weight of 658.35 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide
PubChem CID87460026
Molecular FormulaC20H19F17N2O3
Molecular Weight658.35 g/mol
Exact Mass658.11
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide
SMILESO=C(C1=CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)N(CCO)CCO
InChIInChI=1S/C20H19F17N2O3/c21-13(22,3-6-38-4-1-11(2-5-38)12(42)39(7-9-40)8-10-41)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h1-2,4,40-41H,3,5-10H2
InChIKeyYWINRQMGFDHOPJ-UHFFFAOYSA-N
XLogP4.95
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.35
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide (CID 87460026) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide is O=C(C1=CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)N(CCO)CCO.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide?
The InChIKey is YWINRQMGFDHOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F17N2O3/c21-13(22,3-6-38-4-1-11(2-5-38)12(42)39(7-9-40)8-10-41)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h1-2,4,40-41H,3,5-10H2.
What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide?
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide has a molecular weight of 658.35 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N-bis(2-hydroxyethyl)-2H-pyridine-4-carboxamide is sourced from PubChem (CID 87460026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).