(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C22H28FNO4 — CID 93164126

About (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 93164126) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• PubChem CID: 93164126
• Molecular Formula: C22H28FNO4
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.20
• IUPAC Name: (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• SMILES: CC(C)(C)OC[C@H](O)CN(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28FNO4/c1-22(2,3)28-14-19(25)13-24(11-16-4-7-18(23)8-5-16)12-17-6-9-20-21(10-17)27-15-26-20/h4-10,19,25H,11-15H2,1-3H3/t19-/m1/s1
• InChIKey: AIOZXMXMDZCQMJ-LJQANCHMSA-N
• XLogP: 3.73
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The IUPAC name of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 93164126) is (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

What is the SMILES notation for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The canonical SMILES for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CC(C)(C)OC[C@H](O)CN(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2.

What is the InChIKey of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The InChIKey is AIOZXMXMDZCQMJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28FNO4/c1-22(2,3)28-14-19(25)13-24(11-16-4-7-18(23)8-5-16)12-17-6-9-20-21(10-17)27-15-26-20/h4-10,19,25H,11-15H2,1-3H3/t19-/m1/s1.

What are the key properties of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 389.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 93164126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).