2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide

C28H33F3N6O — CID 156872081

About 2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide

2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide (PubChem CID 156872081) has the molecular formula C28H33F3N6O and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide
• PubChem CID: 156872081
• Molecular Formula: C28H33F3N6O
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.27
• IUPAC Name: 2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide
• SMILES: CC12CCc3cn(CC4CCN(CC(N)=O)CC4)c4ncnc(c34)N(Cc3ccc(C(F)(F)F)cc3)C1C2
• InChI: InChI=1S/C28H33F3N6O/c1-27-9-6-20-15-36(13-19-7-10-35(11-8-19)16-23(32)38)25-24(20)26(34-17-33-25)37(22(27)12-27)14-18-2-4-21(5-3-18)28(29,30)31/h2-5,15,17,19,22H,6-14,16H2,1H3,(H2,32,38)
• InChIKey: KCWUPYLXFOMPPF-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide (CID 156872081) is 2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide is CC12CCc3cn(CC4CCN(CC(N)=O)CC4)c4ncnc(c34)N(Cc3ccc(C(F)(F)F)cc3)C1C2.

What is the InChIKey of 2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide?

The InChIKey is KCWUPYLXFOMPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O/c1-27-9-6-20-15-36(13-19-7-10-35(11-8-19)16-23(32)38)25-24(20)26(34-17-33-25)37(22(27)12-27)14-18-2-4-21(5-3-18)28(29,30)31/h2-5,15,17,19,22H,6-14,16H2,1H3,(H2,32,38).

What are the key properties of 2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide?

2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide has a molecular weight of 526.61 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,10,12,14-tetrazatetracyclo[6.6.1.03,5.011,15]pentadeca-1(14),8,11(15),12-tetraen-10-yl]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 156872081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).