N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide

C15H17F3N2O2 — CID 162555052

IUPACN-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CCC1C(=O)NCc1ccc(F)cc1C(C)(F)F
InChIInChI=1S/C15H17F3N2O2/c1-15(17,18)11-7-10(16)4-3-9(11)8-19-14(22)12-5-6-13(21)20(12)2/h3-4,7,12H,5-6,8H2,1-2H3,(H,19,22)
InChIKeyFBSIBGIBNNKBGS-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.17
Rot. Bonds4

About N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide

N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 162555052) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID162555052
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC NameN-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CCC1C(=O)NCc1ccc(F)cc1C(C)(F)F
InChIInChI=1S/C15H17F3N2O2/c1-15(17,18)11-7-10(16)4-3-9(11)8-19-14(22)12-5-6-13(21)20(12)2/h3-4,7,12H,5-6,8H2,1-2H3,(H,19,22)
InChIKeyFBSIBGIBNNKBGS-UHFFFAOYSA-N
XLogP2.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide (CID 162555052) is N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide is CN1C(=O)CCC1C(=O)NCc1ccc(F)cc1C(C)(F)F.
What is the InChIKey of N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is FBSIBGIBNNKBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-15(17,18)11-7-10(16)4-3-9(11)8-19-14(22)12-5-6-13(21)20(12)2/h3-4,7,12H,5-6,8H2,1-2H3,(H,19,22).
What are the key properties of N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 314.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 162555052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).