(2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol

C27H39F3N2O3 — CID 143822788

IUPAC(2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol
SMILESCC.CCO.CN1CC(=O)N(CCc2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27F3N2O2.C2H6O.C2H6/c1-22(2,3)18-9-7-17(8-10-18)21-27(4)15-20(29)28(21)14-13-16-5-11-19(12-6-16)30-23(24,25)26;1-2-3;1-2/h5-12,21H,13-15H2,1-4H3;3H,2H2,1H3;1-2H3/t21-;;/m1../s1
InChIKeyKUKPGHDRCHWIAD-GHVWMZMZSA-N
MW496.61 g/mol
LogP5.92
Rot. Bonds5

About (2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol

(2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol (PubChem CID 143822788) has the molecular formula C27H39F3N2O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol
PubChem CID143822788
Molecular FormulaC27H39F3N2O3
Molecular Weight496.61 g/mol
Exact Mass496.29
IUPAC Name(2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol
SMILESCC.CCO.CN1CC(=O)N(CCc2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27F3N2O2.C2H6O.C2H6/c1-22(2,3)18-9-7-17(8-10-18)21-27(4)15-20(29)28(21)14-13-16-5-11-19(12-6-16)30-23(24,25)26;1-2-3;1-2/h5-12,21H,13-15H2,1-4H3;3H,2H2,1H3;1-2H3/t21-;;/m1../s1
InChIKeyKUKPGHDRCHWIAD-GHVWMZMZSA-N
XLogP5.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol?
The IUPAC name of (2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol (CID 143822788) is (2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol.
What is the SMILES notation for (2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol?
The canonical SMILES for (2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol is CC.CCO.CN1CC(=O)N(CCc2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol?
The InChIKey is KUKPGHDRCHWIAD-GHVWMZMZSA-N. The full InChI is InChI=1S/C23H27F3N2O2.C2H6O.C2H6/c1-22(2,3)18-9-7-17(8-10-18)21-27(4)15-20(29)28(21)14-13-16-5-11-19(12-6-16)30-23(24,25)26;1-2-3;1-2/h5-12,21H,13-15H2,1-4H3;3H,2H2,1H3;1-2H3/t21-;;/m1../s1.
What are the key properties of (2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol?
(2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol has a molecular weight of 496.61 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol is sourced from PubChem (CID 143822788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).