[5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate

C33H36F3N7O3 — CID 172811053

About [5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate

[5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate (PubChem CID 172811053) has the molecular formula C33H36F3N7O3 and a molecular weight of 635.69 g/mol. Its IUPAC name is [5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate.

Molecular Properties

• Compound Name: [5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate
• PubChem CID: 172811053
• Molecular Formula: C33H36F3N7O3
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.28
• IUPAC Name: [5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate
• SMILES: NC(=O)OCC(CCC(F)(F)F)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C33H36F3N7O3/c34-33(35,36)14-13-24(19-46-32(37)45)31(44)43-16-2-4-28(43)30-40-18-27(42-30)23-11-7-21(8-12-23)20-5-9-22(10-6-20)26-17-39-29(41-26)25-3-1-15-38-25/h5-12,17-18,24-25,28,38H,1-4,13-16,19H2,(H2,37,45)(H,39,41)(H,40,42)
• InChIKey: SEJUOAMOERIXOT-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 142.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate?

The IUPAC name of [5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate (CID 172811053) is [5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate.

What is the SMILES notation for [5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate?

The canonical SMILES for [5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate is NC(=O)OCC(CCC(F)(F)F)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate?

The InChIKey is SEJUOAMOERIXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N7O3/c34-33(35,36)14-13-24(19-46-32(37)45)31(44)43-16-2-4-28(43)30-40-18-27(42-30)23-11-7-21(8-12-23)20-5-9-22(10-6-20)26-17-39-29(41-26)25-3-1-15-38-25/h5-12,17-18,24-25,28,38H,1-4,13-16,19H2,(H2,37,45)(H,39,41)(H,40,42).

What are the key properties of [5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate?

[5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate has a molecular weight of 635.69 g/mol, XLogP of 6.28, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5,5-trifluoro-2-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentyl] carbamate is sourced from PubChem (CID 172811053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).