(5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

C31H26F3N5O4 — CID 90716304

About (5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 90716304) has the molecular formula C31H26F3N5O4 and a molecular weight of 589.57 g/mol. Its IUPAC name is (5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 90716304
• Molecular Formula: C31H26F3N5O4
• Molecular Weight: 589.57 g/mol
• Exact Mass: 589.19
• IUPAC Name: (5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2cn(C[C@@]3(c4ccc(-c5cc(C(F)(F)F)cc6c5ncn6CC5CC5)cc4)NC(=O)NC3=O)c(O)c2c1
• InChI: InChI=1S/C31H26F3N5O4/c1-43-22-9-6-19-14-38(27(40)24(19)12-22)15-30(28(41)36-29(42)37-30)20-7-4-18(5-8-20)23-10-21(31(32,33)34)11-25-26(23)35-16-39(25)13-17-2-3-17/h4-12,14,16-17,40H,2-3,13,15H2,1H3,(H2,36,37,41,42)/t30-/m0/s1
• InChIKey: FSTCRWATPWYZAP-PMERELPUSA-N
• XLogP: 5.54
• TPSA: 110.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 90716304) is (5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(c4ccc(-c5cc(C(F)(F)F)cc6c5ncn6CC5CC5)cc4)NC(=O)NC3=O)c(O)c2c1.

What is the InChIKey of (5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is FSTCRWATPWYZAP-PMERELPUSA-N. The full InChI is InChI=1S/C31H26F3N5O4/c1-43-22-9-6-19-14-38(27(40)24(19)12-22)15-30(28(41)36-29(42)37-30)20-7-4-18(5-8-20)23-10-21(31(32,33)34)11-25-26(23)35-16-39(25)13-17-2-3-17/h4-12,14,16-17,40H,2-3,13,15H2,1H3,(H2,36,37,41,42)/t30-/m0/s1.

What are the key properties of (5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 589.57 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90716304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).