[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone

C23H27F5N4O — CID 118483517

About [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (PubChem CID 118483517) has the molecular formula C23H27F5N4O and a molecular weight of 470.49 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
• PubChem CID: 118483517
• Molecular Formula: C23H27F5N4O
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.21
• IUPAC Name: [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
• SMILES: CC(C)(C)CN1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C23H27F5N4O/c1-22(2,3)12-31-10-15-17(11-31)29-30-20(15)21(33)32-8-6-13(7-9-32)14-4-5-16(24)19(25)18(14)23(26,27)28/h4-5,13H,6-12H2,1-3H3,(H,29,30)
• InChIKey: FFWLYIPCGDWQBE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?

The IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (CID 118483517) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone.

What is the SMILES notation for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?

The canonical SMILES for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is CC(C)(C)CN1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.

What is the InChIKey of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?

The InChIKey is FFWLYIPCGDWQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F5N4O/c1-22(2,3)12-31-10-15-17(11-31)29-30-20(15)21(33)32-8-6-13(7-9-32)14-4-5-16(24)19(25)18(14)23(26,27)28/h4-5,13H,6-12H2,1-3H3,(H,29,30).

What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 470.49 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 118483517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).