N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H18F6N2O2 — CID 88954745

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)c1C
InChIInChI=1S/C21H18F6N2O2/c1-11-4-3-5-17(12(11)2)29-10-13(6-18(29)30)19(31)28-16-8-14(20(22,23)24)7-15(9-16)21(25,26)27/h3-5,7-9,13H,6,10H2,1-2H3,(H,28,31)
InChIKeyAFGMZKYHEAHOIQ-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.33
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 88954745) has the molecular formula C21H18F6N2O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID88954745
Molecular FormulaC21H18F6N2O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)c1C
InChIInChI=1S/C21H18F6N2O2/c1-11-4-3-5-17(12(11)2)29-10-13(6-18(29)30)19(31)28-16-8-14(20(22,23)24)7-15(9-16)21(25,26)27/h3-5,7-9,13H,6,10H2,1-2H3,(H,28,31)
InChIKeyAFGMZKYHEAHOIQ-UHFFFAOYSA-N
XLogP5.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 88954745) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cccc(N2CC(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)c1C.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AFGMZKYHEAHOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O2/c1-11-4-3-5-17(12(11)2)29-10-13(6-18(29)30)19(31)28-16-8-14(20(22,23)24)7-15(9-16)21(25,26)27/h3-5,7-9,13H,6,10H2,1-2H3,(H,28,31).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 444.38 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 88954745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).