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

C24H26F5N5O2 — CID 118483486

About [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(piperidine-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-(piperidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (PubChem CID 118483486) has the molecular formula C24H26F5N5O2 and a molecular weight of 511.50 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(piperidine-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-(piperidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
• PubChem CID: 118483486
• Molecular Formula: C24H26F5N5O2
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.20
• IUPAC Name: [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(piperidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
• SMILES: O=C(c1n[nH]c2c1CN(C(=O)N1CCCCC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
• InChI: InChI=1S/C24H26F5N5O2/c25-17-5-4-15(19(20(17)26)24(27,28)29)14-6-10-32(11-7-14)22(35)21-16-12-34(13-18(16)30-31-21)23(36)33-8-2-1-3-9-33/h4-5,14H,1-3,6-13H2,(H,30,31)
• InChIKey: XQDWHCGDXCNVJZ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 72.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	4.65
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-(piperidine-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-(piperidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (CID 118483486) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(piperidine-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-(piperidine-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-(piperidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is O=C(c1n[nH]c2c1CN(C(=O)N1CCCCC1)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-(piperidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?

The InChIKey is XQDWHCGDXCNVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5N5O2/c25-17-5-4-15(19(20(17)26)24(27,28)29)14-6-10-32(11-7-14)22(35)21-16-12-34(13-18(16)30-31-21)23(36)33-8-2-1-3-9-33/h4-5,14H,1-3,6-13H2,(H,30,31).

What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(piperidine-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-(piperidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 511.50 g/mol, XLogP of 4.65, 2 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-(piperidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 118483486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).