4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine

C₂₂H₃₂F₃N₅ — CID 174339530

About 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine

4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine (PubChem CID 174339530) has the molecular formula C₂₂H₃₂F₃N₅ and a molecular weight of 423.53 g/mol. Its IUPAC name is 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
• PubChem CID: 174339530
• Molecular Formula: C₂₂H₃₂F₃N₅
• Molecular Weight: 423.53 g/mol
• Exact Mass: 423.26
• IUPAC Name: 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
• SMILES: CC1CN(C)N=C1C1CCN(c2cc(C3CC(C)C(C)C3)nc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C22H32F3N5/c1-13-9-17(10-14(13)2)18-11-19(27-21(26-18)22(23,24)25)30-7-5-16(6-8-30)20-15(3)12-29(4)28-20/h11,13-17H,5-10,12H2,1-4H3
• InChIKey: QMSSQKPLQSEVGG-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 44.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine?

The IUPAC name of 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine (CID 174339530) is 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine.

What is the SMILES notation for 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine?

The canonical SMILES for 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine is CC1CN(C)N=C1C1CCN(c2cc(C3CC(C)C(C)C3)nc(C(F)(F)F)n2)CC1.

What is the InChIKey of 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine?

The InChIKey is QMSSQKPLQSEVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N5/c1-13-9-17(10-14(13)2)18-11-19(27-21(26-18)22(23,24)25)30-7-5-16(6-8-30)20-15(3)12-29(4)28-20/h11,13-17H,5-10,12H2,1-4H3.

What are the key properties of 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine?

4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 423.53 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 174339530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174339530 — identifiers, structure, computed properties (public domain)

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