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-(2-cyanophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C36H32ClF6N9O6 — CID 86636190

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-(2-cyanophenyl)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-(2-cyanophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636190) has the molecular formula C36H32ClF6N9O6 and a molecular weight of 836.15 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-(2-cyanophenyl)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-(2-cyanophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 86636190
• Molecular Formula: C36H32ClF6N9O6
• Molecular Weight: 836.15 g/mol
• Exact Mass: 835.21
• 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-(2-cyanophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1ccccc1NC(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H30ClN9O2.2C2HF3O2/c33-26-19-36-31-38-25-13-21(17-35-18-25)5-6-22-15-24(37-30(26)41-31)7-8-28(22)39-29(43)14-20-9-11-42(12-10-20)32(44)40-27-4-2-1-3-23(27)16-34;2*3-2(4,5)1(6)7/h1-4,7-8,13,15,17-20H,5-6,9-12,14H2,(H,39,43)(H,40,44)(H2,36,37,38,41);2*(H,6,7)
• InChIKey: DHLRKTJMJYAXID-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 222.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.15
LogP ≤ 5	7.52
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-(2-cyanophenyl)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-(2-cyanophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86636190) 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-(2-cyanophenyl)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-(2-cyanophenyl)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-(2-cyanophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is N#Cc1ccccc1NC(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(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)amino]-2-oxoethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DHLRKTJMJYAXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN9O2.2C2HF3O2/c33-26-19-36-31-38-25-13-21(17-35-18-25)5-6-22-15-24(37-30(26)41-31)7-8-28(22)39-29(43)14-20-9-11-42(12-10-20)32(44)40-27-4-2-1-3-23(27)16-34;2*3-2(4,5)1(6)7/h1-4,7-8,13,15,17-20H,5-6,9-12,14H2,(H,39,43)(H,40,44)(H2,36,37,38,41);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-(2-cyanophenyl)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-(2-cyanophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 836.15 g/mol, XLogP of 7.52, 4 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-(2-cyanophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).