N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide

C24H22F3N5O4 — CID 166487967

IUPACN'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide
SMILESN#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CN(CC(F)(F)F)C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C24H22F3N5O4/c25-24(26,27)15-31(23(36)22(35)30-18-9-5-2-6-10-18)14-20(33)32-13-16(11-19(32)12-28)21(34)29-17-7-3-1-4-8-17/h1-10,16,19H,11,13-15H2,(H,29,34)(H,30,35)
InChIKeyFMJCPZJCIWIHPA-UHFFFAOYSA-N
MW501.47 g/mol
LogP2.40
Rot. Bonds6

About N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide

N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide (PubChem CID 166487967) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

Compound NameN'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide
PubChem CID166487967
Molecular FormulaC24H22F3N5O4
Molecular Weight501.47 g/mol
Exact Mass501.16
IUPAC NameN'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide
SMILESN#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CN(CC(F)(F)F)C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C24H22F3N5O4/c25-24(26,27)15-31(23(36)22(35)30-18-9-5-2-6-10-18)14-20(33)32-13-16(11-19(32)12-28)21(34)29-17-7-3-1-4-8-17/h1-10,16,19H,11,13-15H2,(H,29,34)(H,30,35)
InChIKeyFMJCPZJCIWIHPA-UHFFFAOYSA-N
XLogP2.40
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
CID 166487898
5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 163372804
tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167074923
5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
CID 167446095
(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561
1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 174008983
benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167075310
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
CID 168880647
5-cyano-1-N-cyclopropyl-3-N-phenylpyrrolidine-1,3-dicarboxamide
CID 168892815
5-cyano-1-N-cyclopropyl-3-N-phenylpyrrolidine-1,3-dicarboxamide;ethane
CID 168892814
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N,1-dimethylindazole-6-carboxamide
CID 163372830
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(difluoromethyl)-8-fluoro-N-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 163372903

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide?
The IUPAC name of N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide (CID 166487967) is N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide.
What is the SMILES notation for N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide?
The canonical SMILES for N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide is N#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CN(CC(F)(F)F)C(=O)C(=O)Nc1ccccc1.
What is the InChIKey of N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide?
The InChIKey is FMJCPZJCIWIHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c25-24(26,27)15-31(23(36)22(35)30-18-9-5-2-6-10-18)14-20(33)32-13-16(11-19(32)12-28)21(34)29-17-7-3-1-4-8-17/h1-10,16,19H,11,13-15H2,(H,29,34)(H,30,35).
What are the key properties of N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide?
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 501.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 166487967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).