4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C34H35ClF6N8O7 — CID 86636356

About 4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636356) has the molecular formula C34H35ClF6N8O7 and a molecular weight of 817.14 g/mol. Its IUPAC name is 4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 86636356
• Molecular Formula: C34H35ClF6N8O7
• Molecular Weight: 817.14 g/mol
• Exact Mass: 816.22
• IUPAC Name: 4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1noc(C)c1NC(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H33ClN8O3.2C2HF3O2/c1-18-27(19(2)42-38-18)36-30(40)39-10-7-20(8-11-39)9-12-41-26-6-5-23-14-22(26)4-3-21-13-24(16-32-15-21)35-29-33-17-25(31)28(34-23)37-29;2*3-2(4,5)1(6)7/h5-6,13-17,20H,3-4,7-12H2,1-2H3,(H,36,40)(H2,33,34,35,37);2*(H,6,7)
• InChIKey: VTUQXGPWWTZLQN-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 204.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.14
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86636356) is 4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1NC(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VTUQXGPWWTZLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN8O3.2C2HF3O2/c1-18-27(19(2)42-38-18)36-30(40)39-10-7-20(8-11-39)9-12-41-26-6-5-23-14-22(26)4-3-21-13-24(16-32-15-21)35-29-33-17-25(31)28(34-23)37-29;2*3-2(4,5)1(6)7/h5-6,13-17,20H,3-4,7-12H2,1-2H3,(H,36,40)(H2,33,34,35,37);2*(H,6,7).

What are the key properties of 4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?

4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 817.14 g/mol, XLogP of 7.70, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]ethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).