4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene

C27H25F5N6OS — CID 58203957

About 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene

4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene (PubChem CID 58203957) has the molecular formula C27H25F5N6OS and a molecular weight of 576.60 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene.

Molecular Properties

• Compound Name: 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene
• PubChem CID: 58203957
• Molecular Formula: C27H25F5N6OS
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.17
• IUPAC Name: 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene
• SMILES: C[C@@H]1CN(c2ccc3c(n2)-c2sc(-c4ncnn4-c4ccc(F)cc4F)cc2CCO3)C[C@H](C)N1CC(F)(F)F
• InChI: InChI=1S/C27H25F5N6OS/c1-15-11-36(12-16(2)37(15)13-27(30,31)32)23-6-5-21-24(35-23)25-17(7-8-39-21)9-22(40-25)26-33-14-34-38(26)20-4-3-18(28)10-19(20)29/h3-6,9-10,14-16H,7-8,11-13H2,1-2H3/t15-,16+
• InChIKey: KYOCKIXCQKNBDC-IYBDPMFKSA-N
• XLogP: 5.73
• TPSA: 59.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene?

The IUPAC name of 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene (CID 58203957) is 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene.

What is the SMILES notation for 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene?

The canonical SMILES for 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene is C[C@@H]1CN(c2ccc3c(n2)-c2sc(-c4ncnn4-c4ccc(F)cc4F)cc2CCO3)C[C@H](C)N1CC(F)(F)F.

What is the InChIKey of 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene?

The InChIKey is KYOCKIXCQKNBDC-IYBDPMFKSA-N. The full InChI is InChI=1S/C27H25F5N6OS/c1-15-11-36(12-16(2)37(15)13-27(30,31)32)23-6-5-21-24(35-23)25-17(7-8-39-21)9-22(40-25)26-33-14-34-38(26)20-4-3-18(28)10-19(20)29/h3-6,9-10,14-16H,7-8,11-13H2,1-2H3/t15-,16+.

What are the key properties of 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene?

4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene has a molecular weight of 576.60 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene is sourced from PubChem (CID 58203957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).