2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C34H29ClF6N8O7S — CID 87196014

About 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87196014) has the molecular formula C34H29ClF6N8O7S and a molecular weight of 843.16 g/mol. Its IUPAC name is 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87196014
• Molecular Formula: C34H29ClF6N8O7S
• Molecular Weight: 843.16 g/mol
• Exact Mass: 842.15
• IUPAC Name: 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(COc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCC(c2nc(-c3cccs3)no2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H27ClN8O3S.2C2HF3O2/c31-23-16-33-30-35-22-12-18(14-32-15-22)3-4-20-13-21(34-27(23)37-30)5-6-24(20)41-17-26(40)39-9-7-19(8-10-39)29-36-28(38-42-29)25-2-1-11-43-25;2*3-2(4,5)1(6)7/h1-2,5-6,11-16,19H,3-4,7-10,17H2,(H2,33,34,35,37);2*(H,6,7)
• InChIKey: QLCCXIVMPMHOOH-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 205.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.16
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 87196014) is 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is O=C(COc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCC(c2nc(-c3cccs3)no2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QLCCXIVMPMHOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN8O3S.2C2HF3O2/c31-23-16-33-30-35-22-12-18(14-32-15-22)3-4-20-13-21(34-27(23)37-30)5-6-24(20)41-17-26(40)39-9-7-19(8-10-39)29-36-28(38-42-29)25-2-1-11-43-25;2*3-2(4,5)1(6)7/h1-2,5-6,11-16,19H,3-4,7-10,17H2,(H2,33,34,35,37);2*(H,6,7).

What are the key properties of 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 843.16 g/mol, XLogP of 7.27, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87196014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).