1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one

C17H23F2N3O2 — CID 156549050

IUPAC1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C)(Nc2cccc(C(F)(F)C(O)NC)c2)C1
InChIInChI=1S/C17H23F2N3O2/c1-4-14(23)22-9-8-16(2,11-22)21-13-7-5-6-12(10-13)17(18,19)15(24)20-3/h4-7,10,15,20-21,24H,1,8-9,11H2,2-3H3
InChIKeyZOOYLYJCRWRYFW-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.91
Rot. Bonds6

About 1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156549050) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID156549050
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C)(Nc2cccc(C(F)(F)C(O)NC)c2)C1
InChIInChI=1S/C17H23F2N3O2/c1-4-14(23)22-9-8-16(2,11-22)21-13-7-5-6-12(10-13)17(18,19)15(24)20-3/h4-7,10,15,20-21,24H,1,8-9,11H2,2-3H3
InChIKeyZOOYLYJCRWRYFW-UHFFFAOYSA-N
XLogP1.91
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 156549050) is 1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C)(Nc2cccc(C(F)(F)C(O)NC)c2)C1.
What is the InChIKey of 1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ZOOYLYJCRWRYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c1-4-14(23)22-9-8-16(2,11-22)21-13-7-5-6-12(10-13)17(18,19)15(24)20-3/h4-7,10,15,20-21,24H,1,8-9,11H2,2-3H3.
What are the key properties of 1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 339.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156549050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).