1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol

C24H34F3N3O3 — CID 162670336

About 1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol

1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol (PubChem CID 162670336) has the molecular formula C24H34F3N3O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
• PubChem CID: 162670336
• Molecular Formula: C24H34F3N3O3
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.26
• IUPAC Name: 1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
• SMILES: CC(C)(O)COc1ccc(C(F)(F)F)cc1CNc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
• InChI: InChI=1S/C24H34F3N3O3/c1-22(2,3)20-12-21(30(29-20)14-18-7-6-10-32-18)28-13-16-11-17(24(25,26)27)8-9-19(16)33-15-23(4,5)31/h8-9,11-12,18,28,31H,6-7,10,13-15H2,1-5H3/t18-/m1/s1
• InChIKey: JCTHYZFITRYFSY-GOSISDBHSA-N
• XLogP: 5.14
• TPSA: 68.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?

The IUPAC name of 1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol (CID 162670336) is 1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?

The canonical SMILES for 1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is CC(C)(O)COc1ccc(C(F)(F)F)cc1CNc1cc(C(C)(C)C)nn1C[C@H]1CCCO1.

What is the InChIKey of 1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?

The InChIKey is JCTHYZFITRYFSY-GOSISDBHSA-N. The full InChI is InChI=1S/C24H34F3N3O3/c1-22(2,3)20-12-21(30(29-20)14-18-7-6-10-32-18)28-13-16-11-17(24(25,26)27)8-9-19(16)33-15-23(4,5)31/h8-9,11-12,18,28,31H,6-7,10,13-15H2,1-5H3/t18-/m1/s1.

What are the key properties of 1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?

1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol has a molecular weight of 469.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 162670336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).