1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone

C26H21F3N6O2 — CID 143313024

About 1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone

1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone (PubChem CID 143313024) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone
• PubChem CID: 143313024
• Molecular Formula: C26H21F3N6O2
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.17
• IUPAC Name: 1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone
• SMILES: O=C(c1ccno1)N1CCN(c2cnc3c(n2)-c2ccncc2CC2=CC(C(F)(F)F)=CC=C3C2)CC1
• InChI: InChI=1S/C26H21F3N6O2/c27-26(28,29)19-2-1-17-11-16(13-19)12-18-14-30-5-3-20(18)24-23(17)31-15-22(33-24)34-7-9-35(10-8-34)25(36)21-4-6-32-37-21/h1-6,13-15H,7-12H2
• InChIKey: SJLXDWCUHJNOKS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 88.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone?

The IUPAC name of 1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone (CID 143313024) is 1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone.

What is the SMILES notation for 1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone?

The canonical SMILES for 1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone is O=C(c1ccno1)N1CCN(c2cnc3c(n2)-c2ccncc2CC2=CC(C(F)(F)F)=CC=C3C2)CC1.

What is the InChIKey of 1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone?

The InChIKey is SJLXDWCUHJNOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2/c27-26(28,29)19-2-1-17-11-16(13-19)12-18-14-30-5-3-20(18)24-23(17)31-15-22(33-24)34-7-9-35(10-8-34)25(36)21-4-6-32-37-21/h1-6,13-15H,7-12H2.

What are the key properties of 1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone?

1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone has a molecular weight of 506.49 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-oxazol-5-yl-[4-[17-(trifluoromethyl)-3,6,11-triazatetracyclo[13.4.1.02,7.08,13]icosa-1(19),2,4,6,8(13),9,11,15,17-nonaen-5-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 143313024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).