(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol

C24H31F3N2O5 — CID 34064926

About (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol

(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol (PubChem CID 34064926) has the molecular formula C24H31F3N2O5 and a molecular weight of 484.52 g/mol. Its IUPAC name is (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
• PubChem CID: 34064926
• Molecular Formula: C24H31F3N2O5
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.22
• IUPAC Name: (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
• SMILES: COc1cc(COC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C24H31F3N2O5/c1-31-21-11-17(12-22(32-2)23(21)33-3)15-34-16-20(30)14-28-7-9-29(10-8-28)19-6-4-5-18(13-19)24(25,26)27/h4-6,11-13,20,30H,7-10,14-16H2,1-3H3/t20-/m0/s1
• InChIKey: BAAORHUACDAGAL-FQEVSTJZSA-N
• XLogP: 3.43
• TPSA: 63.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol?

The IUPAC name of (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol (CID 34064926) is (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol is COc1cc(COC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC.

What is the InChIKey of (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol?

The InChIKey is BAAORHUACDAGAL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31F3N2O5/c1-31-21-11-17(12-22(32-2)23(21)33-3)15-34-16-20(30)14-28-7-9-29(10-8-28)19-6-4-5-18(13-19)24(25,26)27/h4-6,11-13,20,30H,7-10,14-16H2,1-3H3/t20-/m0/s1.

What are the key properties of (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol?

(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol has a molecular weight of 484.52 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 34064926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).