(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one

C30H27F9N2O2 — CID 11541820

About (4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one

(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one (PubChem CID 11541820) has the molecular formula C30H27F9N2O2 and a molecular weight of 618.54 g/mol. Its IUPAC name is (4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one.

Molecular Properties

• Compound Name: (4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one
• PubChem CID: 11541820
• Molecular Formula: C30H27F9N2O2
• Molecular Weight: 618.54 g/mol
• Exact Mass: 618.19
• IUPAC Name: (4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C30H27F9N2O2/c1-15(2)17-5-8-25(43-4)24(12-17)23-7-6-20(28(31,32)33)11-19(23)14-41-16(3)26(40-27(41)42)18-9-21(29(34,35)36)13-22(10-18)30(37,38)39/h5-13,15-16,26H,14H2,1-4H3,(H,40,42)/t16-,26-/m0/s1
• InChIKey: NTVRXCDEXCWLQU-QMTYFTJSSA-N
• XLogP: 9.20
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.54
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one?

The IUPAC name of (4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one (CID 11541820) is (4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one.

What is the SMILES notation for (4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one?

The canonical SMILES for (4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of (4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one?

The InChIKey is NTVRXCDEXCWLQU-QMTYFTJSSA-N. The full InChI is InChI=1S/C30H27F9N2O2/c1-15(2)17-5-8-25(43-4)24(12-17)23-7-6-20(28(31,32)33)11-19(23)14-41-16(3)26(40-27(41)42)18-9-21(29(34,35)36)13-22(10-18)30(37,38)39/h5-13,15-16,26H,14H2,1-4H3,(H,40,42)/t16-,26-/m0/s1.

What are the key properties of (4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one?

(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one has a molecular weight of 618.54 g/mol, XLogP of 9.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylimidazolidin-2-one is sourced from PubChem (CID 11541820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).