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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C36H35ClF6N8O7 — CID 86636203

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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636203) has the molecular formula C36H35ClF6N8O7 and a molecular weight of 841.17 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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 86636203
• Molecular Formula: C36H35ClF6N8O7
• Molecular Weight: 841.17 g/mol
• Exact Mass: 840.22
• 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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(NC(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H33ClN8O3.2C2HF3O2/c1-44-26-7-4-23(5-8-26)38-32(43)41-12-10-20(11-13-41)15-29(42)39-28-9-6-24-16-22(28)3-2-21-14-25(18-34-17-21)37-31-35-19-27(33)30(36-24)40-31;2*3-2(4,5)1(6)7/h4-9,14,16-20H,2-3,10-13,15H2,1H3,(H,38,43)(H,39,42)(H2,35,36,37,40);2*(H,6,7)
• InChIKey: QBASAYKAENEOMK-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 208.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.17
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86636203) 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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc(NC(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QBASAYKAENEOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O3.2C2HF3O2/c1-44-26-7-4-23(5-8-26)38-32(43)41-12-10-20(11-13-41)15-29(42)39-28-9-6-24-16-22(28)3-2-21-14-25(18-34-17-21)37-31-35-19-27(33)30(36-24)40-31;2*3-2(4,5)1(6)7/h4-9,14,16-20H,2-3,10-13,15H2,1H3,(H,38,43)(H,39,42)(H2,35,36,37,40);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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 841.17 g/mol, XLogP of 7.66, 5 rotatable bonds, 6 hydrogen bond donors, and 10 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)amino]-2-oxoethyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).