[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone

C27H27F6N3O3 — CID 87941601

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 87941601) has the molecular formula C27H27F6N3O3 and a molecular weight of 555.52 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 87941601
• Molecular Formula: C27H27F6N3O3
• Molecular Weight: 555.52 g/mol
• Exact Mass: 555.20
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCC2OCCO2)C[C@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C27H27F6N3O3/c28-26(29,30)19-11-17(12-20(14-19)27(31,32)33)25(37)36-8-7-35(6-5-24-38-9-10-39-24)16-21(36)13-18-15-34-23-4-2-1-3-22(18)23/h1-4,11-12,14-15,21,24,34H,5-10,13,16H2/t21-/m1/s1
• InChIKey: MESHATJCLZOCKK-OAQYLSRUSA-N
• XLogP: 5.34
• TPSA: 57.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone (CID 87941601) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCC2OCCO2)C[C@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone?

The InChIKey is MESHATJCLZOCKK-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27F6N3O3/c28-26(29,30)19-11-17(12-20(14-19)27(31,32)33)25(37)36-8-7-35(6-5-24-38-9-10-39-24)16-21(36)13-18-15-34-23-4-2-1-3-22(18)23/h1-4,11-12,14-15,21,24,34H,5-10,13,16H2/t21-/m1/s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone?

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 555.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87941601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).