[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4,5-dihydroimidazol-2-yl]cyanamide

C31H30F6N4 — CID 90322391

About [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4,5-dihydroimidazol-2-yl]cyanamide

[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4,5-dihydroimidazol-2-yl]cyanamide (PubChem CID 90322391) has the molecular formula C31H30F6N4 and a molecular weight of 572.60 g/mol. Its IUPAC name is [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4,5-dihydroimidazol-2-yl]cyanamide.

Molecular Properties

• Compound Name: [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4,5-dihydroimidazol-2-yl]cyanamide
• PubChem CID: 90322391
• Molecular Formula: C31H30F6N4
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.24
• IUPAC Name: [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4,5-dihydroimidazol-2-yl]cyanamide
• SMILES: Cc1ccc(-c2cc(C(C)C)ccc2C)c(CN2C(NC#N)=N[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
• InChI: InChI=1S/C31H30F6N4/c1-17(2)21-8-7-19(4)27(13-21)26-9-6-18(3)10-23(26)15-41-20(5)28(40-29(41)39-16-38)22-11-24(30(32,33)34)14-25(12-22)31(35,36)37/h6-14,17,20,28H,15H2,1-5H3,(H,39,40)/t20-,28-/m0/s1
• InChIKey: BTMNPMYOBXXALH-MMTVBGGISA-N
• XLogP: 8.50
• TPSA: 51.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4,5-dihydroimidazol-2-yl]cyanamide (CID 90322391) is [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4,5-dihydroimidazol-2-yl]cyanamide.

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

The canonical SMILES for [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4,5-dihydroimidazol-2-yl]cyanamide is Cc1ccc(-c2cc(C(C)C)ccc2C)c(CN2C(NC#N)=N[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.

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

The InChIKey is BTMNPMYOBXXALH-MMTVBGGISA-N. The full InChI is InChI=1S/C31H30F6N4/c1-17(2)21-8-7-19(4)27(13-21)26-9-6-18(3)10-23(26)15-41-20(5)28(40-29(41)39-16-38)22-11-24(30(32,33)34)14-25(12-22)31(35,36)37/h6-14,17,20,28H,15H2,1-5H3,(H,39,40)/t20-,28-/m0/s1.

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

[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4,5-dihydroimidazol-2-yl]cyanamide has a molecular weight of 572.60 g/mol, XLogP of 8.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4,5-dihydroimidazol-2-yl]cyanamide is sourced from PubChem (CID 90322391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).