1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C22H30BrF3N2O2 — CID 23029604

About 1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 23029604) has the molecular formula C22H30BrF3N2O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is 1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 23029604
• Molecular Formula: C22H30BrF3N2O2
• Molecular Weight: 491.39 g/mol
• Exact Mass: 490.14
• IUPAC Name: 1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone
• SMILES: COc1ccc(Br)c(CC2CCN(CCCC3CCCN(C(=O)C(F)(F)F)C3)C2)c1
• InChI: InChI=1S/C22H30BrF3N2O2/c1-30-19-6-7-20(23)18(13-19)12-17-8-11-27(14-17)9-2-4-16-5-3-10-28(15-16)21(29)22(24,25)26/h6-7,13,16-17H,2-5,8-12,14-15H2,1H3
• InChIKey: FXNUNBHOGWPWAU-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.39
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 23029604) is 1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone is COc1ccc(Br)c(CC2CCN(CCCC3CCCN(C(=O)C(F)(F)F)C3)C2)c1.

What is the InChIKey of 1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is FXNUNBHOGWPWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrF3N2O2/c1-30-19-6-7-20(23)18(13-19)12-17-8-11-27(14-17)9-2-4-16-5-3-10-28(15-16)21(29)22(24,25)26/h6-7,13,16-17H,2-5,8-12,14-15H2,1H3.

What are the key properties of 1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone?

1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 491.39 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 23029604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).