[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone

C22H26F3IN4O3 — CID 25152682

About [4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone

[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone (PubChem CID 25152682) has the molecular formula C22H26F3IN4O3 and a molecular weight of 578.37 g/mol. Its IUPAC name is [4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone
• PubChem CID: 25152682
• Molecular Formula: C22H26F3IN4O3
• Molecular Weight: 578.37 g/mol
• Exact Mass: 578.10
• IUPAC Name: [4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone
• SMILES: Cn1c(-c2cccc(OC(F)(F)F)c2)nc(I)c1C(=O)N1CCC(N2CCCC2CO)CC1
• InChI: InChI=1S/C22H26F3IN4O3/c1-28-18(19(26)27-20(28)14-4-2-6-17(12-14)33-22(23,24)25)21(32)29-10-7-15(8-11-29)30-9-3-5-16(30)13-31/h2,4,6,12,15-16,31H,3,5,7-11,13H2,1H3
• InChIKey: UKYUUTIBQZWMKP-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.37
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone?

The IUPAC name of [4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone (CID 25152682) is [4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone.

What is the SMILES notation for [4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone?

The canonical SMILES for [4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone is Cn1c(-c2cccc(OC(F)(F)F)c2)nc(I)c1C(=O)N1CCC(N2CCCC2CO)CC1.

What is the InChIKey of [4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone?

The InChIKey is UKYUUTIBQZWMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3IN4O3/c1-28-18(19(26)27-20(28)14-4-2-6-17(12-14)33-22(23,24)25)21(32)29-10-7-15(8-11-29)30-9-3-5-16(30)13-31/h2,4,6,12,15-16,31H,3,5,7-11,13H2,1H3.

What are the key properties of [4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone?

[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone has a molecular weight of 578.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone is sourced from PubChem (CID 25152682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).