N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

C13H10F3N3O2 — CID 115911464

IUPACN-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESN#Cc1cc(C(F)(F)F)ccc1NC(=O)C1CNC(=O)C1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)9-1-2-10(7(3-9)5-17)19-12(21)8-4-11(20)18-6-8/h1-3,8H,4,6H2,(H,18,20)(H,19,21)
InChIKeyLEDXRAJULMTPHW-UHFFFAOYSA-N
MW297.24 g/mol
LogP1.65
Rot. Bonds2

About N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 115911464) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID115911464
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC NameN-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESN#Cc1cc(C(F)(F)F)ccc1NC(=O)C1CNC(=O)C1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)9-1-2-10(7(3-9)5-17)19-12(21)8-4-11(20)18-6-8/h1-3,8H,4,6H2,(H,18,20)(H,19,21)
InChIKeyLEDXRAJULMTPHW-UHFFFAOYSA-N
XLogP1.65
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-cyano-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 83192689
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
N-[2-cyano-4-(trifluoromethyl)phenyl]-2-pyrrolidin-3-ylacetamide
CID 115911184
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
N-(2-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83191905
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898911
2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid
CID 115911428
N-(2-cyanophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188756
5-oxo-N-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 78981617
N-[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]-5-oxopyrrolidine-3-carboxamide
CID 119039617
N-(4-chloro-2-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 103766910

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 115911464) is N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is N#Cc1cc(C(F)(F)F)ccc1NC(=O)C1CNC(=O)C1.
What is the InChIKey of N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LEDXRAJULMTPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c14-13(15,16)9-1-2-10(7(3-9)5-17)19-12(21)8-4-11(20)18-6-8/h1-3,8H,4,6H2,(H,18,20)(H,19,21).
What are the key properties of N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 297.24 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 115911464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).