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

C24H24F6N2O2 — CID 51034787

IUPAC(3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCC[C@@]1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN(c2c(C)cccc2C)C(=O)[C@H]1C
InChIInChI=1S/C24H24F6N2O2/c1-5-22(12-32(20(33)15(22)4)19-13(2)7-6-8-14(19)3)21(34)31-18-10-16(23(25,26)27)9-17(11-18)24(28,29)30/h6-11,15H,5,12H2,1-4H3,(H,31,34)/t15-,22-/m1/s1
InChIKeyXFVZPZVZOZNVOW-IVZQSRNASA-N
MW486.46 g/mol
LogP6.36
Rot. Bonds4

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

(3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 51034787) has the molecular formula C24H24F6N2O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is (3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID51034787
Molecular FormulaC24H24F6N2O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name(3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCC[C@@]1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN(c2c(C)cccc2C)C(=O)[C@H]1C
InChIInChI=1S/C24H24F6N2O2/c1-5-22(12-32(20(33)15(22)4)19-13(2)7-6-8-14(19)3)21(34)31-18-10-16(23(25,26)27)9-17(11-18)24(28,29)30/h6-11,15H,5,12H2,1-4H3,(H,31,34)/t15-,22-/m1/s1
InChIKeyXFVZPZVZOZNVOW-IVZQSRNASA-N
XLogP6.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
CID 75601819
(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
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
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 123172195
methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 58218772
3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 58218820
methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 58218809
(3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 70888200
N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
CID 88954670
N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
CID 51034893

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide (CID 51034787) is (3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide is CC[C@@]1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN(c2c(C)cccc2C)C(=O)[C@H]1C.
What is the InChIKey of (3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XFVZPZVZOZNVOW-IVZQSRNASA-N. The full InChI is InChI=1S/C24H24F6N2O2/c1-5-22(12-32(20(33)15(22)4)19-13(2)7-6-8-14(19)3)21(34)31-18-10-16(23(25,26)27)9-17(11-18)24(28,29)30/h6-11,15H,5,12H2,1-4H3,(H,31,34)/t15-,22-/m1/s1.
What are the key properties of (3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide?
(3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 486.46 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51034787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).