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

C23H25F5N6O2 — CID 118483417

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

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(piperazine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (PubChem CID 118483417) has the molecular formula C23H25F5N6O2 and a molecular weight of 512.48 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
• PubChem CID: 118483417
• Molecular Formula: C23H25F5N6O2
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.20
• IUPAC Name: [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(piperazine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
• SMILES: O=C(c1n[nH]c2c1CN(C(=O)N1CCNCC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
• InChI: InChI=1S/C23H25F5N6O2/c24-16-2-1-14(18(19(16)25)23(26,27)28)13-3-7-32(8-4-13)21(35)20-15-11-34(12-17(15)30-31-20)22(36)33-9-5-29-6-10-33/h1-2,13,29H,3-12H2,(H,30,31)
• InChIKey: RKXFRRIIBPDSGE-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (CID 118483417) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is O=C(c1n[nH]c2c1CN(C(=O)N1CCNCC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1.

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

The InChIKey is RKXFRRIIBPDSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N6O2/c24-16-2-1-14(18(19(16)25)23(26,27)28)13-3-7-32(8-4-13)21(35)20-15-11-34(12-17(15)30-31-20)22(36)33-9-5-29-6-10-33/h1-2,13,29H,3-12H2,(H,30,31).

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

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(piperazine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 512.48 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(piperazine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 118483417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).