2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C33H37F3N6O3 — CID 134230183

About 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 134230183) has the molecular formula C33H37F3N6O3 and a molecular weight of 622.69 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 134230183
• Molecular Formula: C33H37F3N6O3
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.29
• IUPAC Name: 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• SMILES: COc1ccc(-c2[nH]c3ccc(C4CCN(CC(=O)N5CCN(c6ncccn6)CC5)CC4)cc3c2CC(F)(F)F)cc1OC
• InChI: InChI=1S/C33H37F3N6O3/c1-44-28-7-5-24(19-29(28)45-2)31-26(20-33(34,35)36)25-18-23(4-6-27(25)39-31)22-8-12-40(13-9-22)21-30(43)41-14-16-42(17-15-41)32-37-10-3-11-38-32/h3-7,10-11,18-19,22,39H,8-9,12-17,20-21H2,1-2H3
• InChIKey: FSHJBOMKMTWHFW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 86.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 134230183) is 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1ccc(-c2[nH]c3ccc(C4CCN(CC(=O)N5CCN(c6ncccn6)CC5)CC4)cc3c2CC(F)(F)F)cc1OC.

What is the InChIKey of 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The InChIKey is FSHJBOMKMTWHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N6O3/c1-44-28-7-5-24(19-29(28)45-2)31-26(20-33(34,35)36)25-18-23(4-6-27(25)39-31)22-8-12-40(13-9-22)21-30(43)41-14-16-42(17-15-41)32-37-10-3-11-38-32/h3-7,10-11,18-19,22,39H,8-9,12-17,20-21H2,1-2H3.

What are the key properties of 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 622.69 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 134230183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).