(2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

C38H45F3N4O2S — CID 158555549

About (2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

(2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (PubChem CID 158555549) has the molecular formula C38H45F3N4O2S and a molecular weight of 678.87 g/mol. Its IUPAC name is (2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
• PubChem CID: 158555549
• Molecular Formula: C38H45F3N4O2S
• Molecular Weight: 678.87 g/mol
• Exact Mass: 678.32
• IUPAC Name: (2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
• SMILES: CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)C[C@@H](CC(C)C)C(=O)N3CC4CC3CN4Cc3ccc(C(F)(F)F)cc3)ccc21
• InChI: InChI=1S/C38H45F3N4O2S/c1-5-29(6-2)45-34-14-11-26(17-33(34)42-36(45)20-32-8-7-15-48-32)35(46)18-27(16-24(3)4)37(47)44-23-30-19-31(44)22-43(30)21-25-9-12-28(13-10-25)38(39,40)41/h7-15,17,24,27,29-31H,5-6,16,18-23H2,1-4H3/t27-,30?,31?/m1/s1
• InChIKey: HQGCFRWRUVCYNG-MRAVXTPNSA-N
• XLogP: 8.79
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.87
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The IUPAC name of (2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (CID 158555549) is (2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

What is the SMILES notation for (2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The canonical SMILES for (2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)C[C@@H](CC(C)C)C(=O)N3CC4CC3CN4Cc3ccc(C(F)(F)F)cc3)ccc21.

What is the InChIKey of (2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The InChIKey is HQGCFRWRUVCYNG-MRAVXTPNSA-N. The full InChI is InChI=1S/C38H45F3N4O2S/c1-5-29(6-2)45-34-14-11-26(17-33(34)42-36(45)20-32-8-7-15-48-32)35(46)18-27(16-24(3)4)37(47)44-23-30-19-31(44)22-43(30)21-25-9-12-28(13-10-25)38(39,40)41/h7-15,17,24,27,29-31H,5-6,16,18-23H2,1-4H3/t27-,30?,31?/m1/s1.

What are the key properties of (2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

(2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione has a molecular weight of 678.87 g/mol, XLogP of 8.79, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is sourced from PubChem (CID 158555549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).