1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methylpropan-1-one

C22H23F5N4O2 — CID 118483490

About 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methylpropan-1-one

1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methylpropan-1-one (PubChem CID 118483490) has the molecular formula C22H23F5N4O2 and a molecular weight of 470.44 g/mol. Its IUPAC name is 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methylpropan-1-one
• PubChem CID: 118483490
• Molecular Formula: C22H23F5N4O2
• Molecular Weight: 470.44 g/mol
• Exact Mass: 470.17
• IUPAC Name: 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C22H23F5N4O2/c1-11(2)20(32)31-9-14-16(10-31)28-29-19(14)21(33)30-7-5-12(6-8-30)13-3-4-15(23)18(24)17(13)22(25,26)27/h3-4,11-12H,5-10H2,1-2H3,(H,28,29)
• InChIKey: HKZWDDGISFFTQJ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.44
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methylpropan-1-one (CID 118483490) is 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methylpropan-1-one.

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

The canonical SMILES for 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methylpropan-1-one is CC(C)C(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.

What is the InChIKey of 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methylpropan-1-one?

The InChIKey is HKZWDDGISFFTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N4O2/c1-11(2)20(32)31-9-14-16(10-31)28-29-19(14)21(33)30-7-5-12(6-8-30)13-3-4-15(23)18(24)17(13)22(25,26)27/h3-4,11-12H,5-10H2,1-2H3,(H,28,29).

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

1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methylpropan-1-one has a molecular weight of 470.44 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118483490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).