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

C24H24F6N2O2 — CID 51033454

IUPAC(3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCC[C@@H]1C(=O)N(c2c(C)cccc2C)C[C@]1(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N2O2/c1-5-18-20(33)32(19-13(2)7-6-8-14(19)3)12-22(18,4)21(34)31-17-10-15(23(25,26)27)9-16(11-17)24(28,29)30/h6-11,18H,5,12H2,1-4H3,(H,31,34)/t18-,22+/m1/s1
InChIKeyKOTKRADTFVZNPE-GCJKJVERSA-N
MW486.46 g/mol
LogP6.36
Rot. Bonds4

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

(3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 51033454) has the molecular formula C24H24F6N2O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is (3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID51033454
Molecular FormulaC24H24F6N2O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name(3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCC[C@@H]1C(=O)N(c2c(C)cccc2C)C[C@]1(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N2O2/c1-5-18-20(33)32(19-13(2)7-6-8-14(19)3)12-22(18,4)21(34)31-17-10-15(23(25,26)27)9-16(11-17)24(28,29)30/h6-11,18H,5,12H2,1-4H3,(H,31,34)/t18-,22+/m1/s1
InChIKeyKOTKRADTFVZNPE-GCJKJVERSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methyl-5-oxopyrrolidine-3-carboxamide (CID 51033454) is (3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methyl-5-oxopyrrolidine-3-carboxamide is CC[C@@H]1C(=O)N(c2c(C)cccc2C)C[C@]1(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KOTKRADTFVZNPE-GCJKJVERSA-N. The full InChI is InChI=1S/C24H24F6N2O2/c1-5-18-20(33)32(19-13(2)7-6-8-14(19)3)12-22(18,4)21(34)31-17-10-15(23(25,26)27)9-16(11-17)24(28,29)30/h6-11,18H,5,12H2,1-4H3,(H,31,34)/t18-,22+/m1/s1.
What are the key properties of (3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methyl-5-oxopyrrolidine-3-carboxamide?
(3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-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 (3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51033454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).