(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

C23H27F3N2O4 — CID 2133660

About (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 2133660) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 2133660
• Molecular Formula: C23H27F3N2O4
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.19
• IUPAC Name: (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
• SMILES: O[C@@H](COC[C@H]1COc2ccccc2O1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C23H27F3N2O4/c24-23(25,26)17-4-3-5-18(12-17)28-10-8-27(9-11-28)13-19(29)14-30-15-20-16-31-21-6-1-2-7-22(21)32-20/h1-7,12,19-20,29H,8-11,13-16H2/t19-,20+/m1/s1
• InChIKey: MBOPIIDHRNHUDB-UXHICEINSA-N
• XLogP: 3.04
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (CID 2133660) is (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.

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

The canonical SMILES for (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is O[C@@H](COC[C@H]1COc2ccccc2O1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.

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

The InChIKey is MBOPIIDHRNHUDB-UXHICEINSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c24-23(25,26)17-4-3-5-18(12-17)28-10-8-27(9-11-28)13-19(29)14-30-15-20-16-31-21-6-1-2-7-22(21)32-20/h1-7,12,19-20,29H,8-11,13-16H2/t19-,20+/m1/s1.

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

(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 452.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 2133660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).