(5-benzoyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c]pyrazol-3-yl)-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C25H23F5N4O2 — CID 123291609

About (5-benzoyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c]pyrazol-3-yl)-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(5-benzoyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c]pyrazol-3-yl)-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 123291609) has the molecular formula C25H23F5N4O2 and a molecular weight of 506.48 g/mol. Its IUPAC name is (5-benzoyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c]pyrazol-3-yl)-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-benzoyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c]pyrazol-3-yl)-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
• PubChem CID: 123291609
• Molecular Formula: C25H23F5N4O2
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.17
• IUPAC Name: (5-benzoyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c]pyrazol-3-yl)-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
• SMILES: O=C(c1ccccc1)N1CC2N=NC(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)C2C1
• InChI: InChI=1S/C25H23F5N4O2/c26-18-7-6-16(20(21(18)27)25(28,29)30)14-8-10-33(11-9-14)24(36)22-17-12-34(13-19(17)31-32-22)23(35)15-4-2-1-3-5-15/h1-7,14,17,19,22H,8-13H2
• InChIKey: BQBBPQBHKBSBAB-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 65.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5-benzoyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c]pyrazol-3-yl)-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 123291609) is (5-benzoyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c]pyrazol-3-yl)-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

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

The canonical SMILES for (5-benzoyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c]pyrazol-3-yl)-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(c1ccccc1)N1CC2N=NC(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)C2C1.

What is the InChIKey of (5-benzoyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c]pyrazol-3-yl)-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The InChIKey is BQBBPQBHKBSBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N4O2/c26-18-7-6-16(20(21(18)27)25(28,29)30)14-8-10-33(11-9-14)24(36)22-17-12-34(13-19(17)31-32-22)23(35)15-4-2-1-3-5-15/h1-7,14,17,19,22H,8-13H2.

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

(5-benzoyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c]pyrazol-3-yl)-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 506.48 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5-benzoyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c]pyrazol-3-yl)-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123291609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).