4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide

C15H14F2N4O3 — CID 138683758

IUPAC4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C15H14F2N4O3/c16-15(17)5-11(6-18)21(8-15)12(22)7-20-14(24)10-3-1-9(2-4-10)13(19)23/h1-4,11H,5,7-8H2,(H2,19,23)(H,20,24)/t11-/m0/s1
InChIKeyOUTYSWHTHBYLCL-NSHDSACASA-N
MW336.30 g/mol
LogP0.28
Rot. Bonds4

About 4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide

4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide (PubChem CID 138683758) has the molecular formula C15H14F2N4O3 and a molecular weight of 336.30 g/mol. Its IUPAC name is 4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide
PubChem CID138683758
Molecular FormulaC15H14F2N4O3
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC Name4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C15H14F2N4O3/c16-15(17)5-11(6-18)21(8-15)12(22)7-20-14(24)10-3-1-9(2-4-10)13(19)23/h1-4,11H,5,7-8H2,(H2,19,23)(H,20,24)/t11-/m0/s1
InChIKeyOUTYSWHTHBYLCL-NSHDSACASA-N
XLogP0.28
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide with MolForge

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Related Compounds

4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 138683730
N-[2-(2-cyano-4,4-difluoropiperidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;4-methoxybenzamide
CID 175205667
N-[2-(2-cyano-5,5-difluoropiperidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;4-methoxybenzamide
CID 175204181
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide
CID 155754554
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 138683727
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide
CID 138683897
1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide
CID 155754729
1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide
CID 155754731
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide
CID 155754843
5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide
CID 155754629
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrazole-4-carboxamide
CID 155754537
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-hydroxycyclopropyl)pyridine-4-carboxamide
CID 138683834

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide (CID 138683758) is 4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide?
The InChIKey is OUTYSWHTHBYLCL-NSHDSACASA-N. The full InChI is InChI=1S/C15H14F2N4O3/c16-15(17)5-11(6-18)21(8-15)12(22)7-20-14(24)10-3-1-9(2-4-10)13(19)23/h1-4,11H,5,7-8H2,(H2,19,23)(H,20,24)/t11-/m0/s1.
What are the key properties of 4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide?
4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide has a molecular weight of 336.30 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 138683758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).