7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C26H29F3N6O4 — CID 25206261

About 7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 25206261) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

• Compound Name: 7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
• PubChem CID: 25206261
• Molecular Formula: C26H29F3N6O4
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.22
• IUPAC Name: 7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
• SMILES: Cc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C(=O)N1CCC(N2CCC3(C2)NC(=O)NC3=O)CC1
• InChI: InChI=1S/C26H29F3N6O4/c1-15-20(21(16-5-6-16)35(32-15)18-3-2-4-19(13-18)39-26(27,28)29)22(36)33-10-7-17(8-11-33)34-12-9-25(14-34)23(37)30-24(38)31-25/h2-4,13,16-17H,5-12,14H2,1H3,(H2,30,31,37,38)
• InChIKey: PMRLLNOJIQVYER-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

The IUPAC name of 7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 25206261) is 7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

What is the SMILES notation for 7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

The canonical SMILES for 7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is Cc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C(=O)N1CCC(N2CCC3(C2)NC(=O)NC3=O)CC1.

What is the InChIKey of 7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

The InChIKey is PMRLLNOJIQVYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-15-20(21(16-5-6-16)35(32-15)18-3-2-4-19(13-18)39-26(27,28)29)22(36)33-10-7-17(8-11-33)34-12-9-25(14-34)23(37)30-24(38)31-25/h2-4,13,16-17H,5-12,14H2,1H3,(H2,30,31,37,38).

What are the key properties of 7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 546.55 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 25206261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).