4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide

C25H35ClF3N5O3 — CID 58202142

About 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide

4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide (PubChem CID 58202142) has the molecular formula C25H35ClF3N5O3 and a molecular weight of 546.03 g/mol. Its IUPAC name is 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
• PubChem CID: 58202142
• Molecular Formula: C25H35ClF3N5O3
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.24
• IUPAC Name: 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
• SMILES: CN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)C1CCN(C(=O)NCC(F)(F)F)CC1
• InChI: InChI=1S/C25H35ClF3N5O3/c1-32(17-3-5-34(6-4-17)23(36)30-13-25(27,28)29)22-20(26)21(31-33(22)2)19(35)9-18-15-7-14-8-16(18)12-24(37,10-14)11-15/h14-18,37H,3-13H2,1-2H3,(H,30,36)
• InChIKey: LTHSIVQZMZEYGC-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?

The IUPAC name of 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide (CID 58202142) is 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide is CN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)C1CCN(C(=O)NCC(F)(F)F)CC1.

What is the InChIKey of 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?

The InChIKey is LTHSIVQZMZEYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClF3N5O3/c1-32(17-3-5-34(6-4-17)23(36)30-13-25(27,28)29)22-20(26)21(31-33(22)2)19(35)9-18-15-7-14-8-16(18)12-24(37,10-14)11-15/h14-18,37H,3-13H2,1-2H3,(H,30,36).

What are the key properties of 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?

4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide has a molecular weight of 546.03 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide is sourced from PubChem (CID 58202142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).