4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C16H11F5N4O2 — CID 138683730

IUPAC4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESN#Cc1ccc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cc1C(F)(F)F
InChIInChI=1S/C16H11F5N4O2/c17-15(18)4-11(6-23)25(8-15)13(26)7-24-14(27)9-1-2-10(5-22)12(3-9)16(19,20)21/h1-3,11H,4,7-8H2,(H,24,27)/t11-/m0/s1
InChIKeyGDOYLCYBPVTMKD-NSHDSACASA-N
MW386.28 g/mol
LogP2.07
Rot. Bonds3

About 4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 138683730) has the molecular formula C16H11F5N4O2 and a molecular weight of 386.28 g/mol. Its IUPAC name is 4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID138683730
Molecular FormulaC16H11F5N4O2
Molecular Weight386.28 g/mol
Exact Mass386.08
IUPAC Name4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESN#Cc1ccc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cc1C(F)(F)F
InChIInChI=1S/C16H11F5N4O2/c17-15(18)4-11(6-23)25(8-15)13(26)7-24-14(27)9-1-2-10(5-22)12(3-9)16(19,20)21/h1-3,11H,4,7-8H2,(H,24,27)/t11-/m0/s1
InChIKeyGDOYLCYBPVTMKD-NSHDSACASA-N
XLogP2.07
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide
CID 138683758
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 138683727
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]-3-[(E)-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyridine-4-carboxamide
CID 154976259
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrazole-4-carboxamide
CID 155754537
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]-6-[(E)-1-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-2-yl]quinoline-4-carboxamide
CID 154979557
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxamide
CID 138683825
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-hydroxycyclopropyl)pyridine-4-carboxamide
CID 138683834
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 155754808
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-methyl-4-pyridinyl)pyridine-4-carboxamide
CID 138683771
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide
CID 138683792

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 138683730) is 4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is N#Cc1ccc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cc1C(F)(F)F.
What is the InChIKey of 4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GDOYLCYBPVTMKD-NSHDSACASA-N. The full InChI is InChI=1S/C16H11F5N4O2/c17-15(18)4-11(6-23)25(8-15)13(26)7-24-14(27)9-1-2-10(5-22)12(3-9)16(19,20)21/h1-3,11H,4,7-8H2,(H,24,27)/t11-/m0/s1.
What are the key properties of 4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 386.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138683730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).