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

C23H25F3N2O2 — CID 58218852

IUPAC(3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@]2(C)CN(c3c(C)cccc3C)C(=O)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O2/c1-13-9-17(23(24,25)26)11-18(10-13)27-21(30)22(5)12-28(20(29)16(22)4)19-14(2)7-6-8-15(19)3/h6-11,16H,12H2,1-5H3,(H,27,30)/t16-,22-/m1/s1
InChIKeyHLLLLTUKOHULJG-OPAMFIHVSA-N
MW418.46 g/mol
LogP5.26
Rot. Bonds3

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

(3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 58218852) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID58218852
Molecular FormulaC23H25F3N2O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name(3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@]2(C)CN(c3c(C)cccc3C)C(=O)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O2/c1-13-9-17(23(24,25)26)11-18(10-13)27-21(30)22(5)12-28(20(29)16(22)4)19-14(2)7-6-8-15(19)3/h6-11,16H,12H2,1-5H3,(H,27,30)/t16-,22-/m1/s1
InChIKeyHLLLLTUKOHULJG-OPAMFIHVSA-N
XLogP5.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.26
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)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 88954771
3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 58218820
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
1-(2,6-dimethylphenyl)-3-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;1-(2,6-dimethylphenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid;methyl 1-(2,6-dimethylphenyl)-3,4-dimethyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;3-methyl-5-(trifluoromethyl)aniline
CID 161401060
(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-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 123172195
3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 123723411
N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
CID 51034893
N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
CID 88954670
(3S)-1-(2,6-dimethylphenyl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124523127

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 58218852) is (3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1cc(NC(=O)[C@]2(C)CN(c3c(C)cccc3C)C(=O)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HLLLLTUKOHULJG-OPAMFIHVSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c1-13-9-17(23(24,25)26)11-18(10-13)27-21(30)22(5)12-28(20(29)16(22)4)19-14(2)7-6-8-15(19)3/h6-11,16H,12H2,1-5H3,(H,27,30)/t16-,22-/m1/s1.
What are the key properties of (3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
(3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 58218852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).