N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide

C22H20F6N2O2 — CID 123172195

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C1=O
InChIInChI=1S/C22H20F6N2O2/c1-11-5-4-6-12(2)18(11)30-10-17(13(3)20(30)32)19(31)29-16-8-14(21(23,24)25)7-15(9-16)22(26,27)28/h4-9,13,17H,10H2,1-3H3,(H,29,31)
InChIKeyISOIJLYBAMVHHU-UHFFFAOYSA-N
MW458.40 g/mol
LogP5.58
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 123172195) has the molecular formula C22H20F6N2O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID123172195
Molecular FormulaC22H20F6N2O2
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C1=O
InChIInChI=1S/C22H20F6N2O2/c1-11-5-4-6-12(2)18(11)30-10-17(13(3)20(30)32)19(31)29-16-8-14(21(23,24)25)7-15(9-16)22(26,27)28/h4-9,13,17H,10H2,1-3H3,(H,29,31)
InChIKeyISOIJLYBAMVHHU-UHFFFAOYSA-N
XLogP5.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
CID 75601819
(3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 51034787
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxamide
CID 58218864
(3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 58218852
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 88954771
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 88954773
N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 21230150
3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 58218820
1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90511911
1-(2,3-dimethylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 18225532
(3S)-1-(2,6-dimethylphenyl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124523127
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 57459273

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide (CID 123172195) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide is Cc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C1=O.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ISOIJLYBAMVHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O2/c1-11-5-4-6-12(2)18(11)30-10-17(13(3)20(30)32)19(31)29-16-8-14(21(23,24)25)7-15(9-16)22(26,27)28/h4-9,13,17H,10H2,1-3H3,(H,29,31).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 5.58, 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-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 123172195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).