N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide

C26H42F3N5O2 — CID 90272449

About N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide

N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide (PubChem CID 90272449) has the molecular formula C26H42F3N5O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide
• PubChem CID: 90272449
• Molecular Formula: C26H42F3N5O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.33
• IUPAC Name: N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide
• SMILES: CC(=O)NC1CCC(CCN2CCN(c3cc(CCOC(F)(F)F)nc(C(C)(C)C)n3)C(C)C2)CC1
• InChI: InChI=1S/C26H42F3N5O2/c1-18-17-33(12-10-20-6-8-21(9-7-20)30-19(2)35)13-14-34(18)23-16-22(11-15-36-26(27,28)29)31-24(32-23)25(3,4)5/h16,18,20-21H,6-15,17H2,1-5H3,(H,30,35)
• InChIKey: LTJVQDBCCIXLIU-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide?

The IUPAC name of N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide (CID 90272449) is N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide.

What is the SMILES notation for N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide?

The canonical SMILES for N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide is CC(=O)NC1CCC(CCN2CCN(c3cc(CCOC(F)(F)F)nc(C(C)(C)C)n3)C(C)C2)CC1.

What is the InChIKey of N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide?

The InChIKey is LTJVQDBCCIXLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F3N5O2/c1-18-17-33(12-10-20-6-8-21(9-7-20)30-19(2)35)13-14-34(18)23-16-22(11-15-36-26(27,28)29)31-24(32-23)25(3,4)5/h16,18,20-21H,6-15,17H2,1-5H3,(H,30,35).

What are the key properties of N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide?

N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 513.65 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 90272449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).