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

C34H34ClF6N9O7 — CID 86636194

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-(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)amino]-2-oxoethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636194) has the molecular formula C34H34ClF6N9O7 and a molecular weight of 830.14 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)amino]-2-oxoethyl]-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)amino]-2-oxoethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 86636194
• Molecular Formula: C34H34ClF6N9O7
• Molecular Weight: 830.14 g/mol
• Exact Mass: 829.22
• 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-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1noc(C)c1NC(=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/C30H32ClN9O3.2C2HF3O2/c1-17-27(18(2)43-39-17)37-30(42)40-9-7-19(8-10-40)12-26(41)36-25-6-5-22-13-21(25)4-3-20-11-23(15-32-14-20)35-29-33-16-24(31)28(34-22)38-29;2*3-2(4,5)1(6)7/h5-6,11,13-16,19H,3-4,7-10,12H2,1-2H3,(H,36,41)(H,37,42)(H2,33,34,35,38);2*(H,6,7)
• InChIKey: HYUNQEXUSNGINL-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 224.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	830.14
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	6
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)amino]-2-oxoethyl]-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)amino]-2-oxoethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86636194) 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-(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)amino]-2-oxoethyl]-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)amino]-2-oxoethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1NC(=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-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HYUNQEXUSNGINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN9O3.2C2HF3O2/c1-17-27(18(2)43-39-17)37-30(42)40-9-7-19(8-10-40)12-26(41)36-25-6-5-22-13-21(25)4-3-20-11-23(15-32-14-20)35-29-33-16-24(31)28(34-22)38-29;2*3-2(4,5)1(6)7/h5-6,11,13-16,19H,3-4,7-10,12H2,1-2H3,(H,36,41)(H,37,42)(H2,33,34,35,38);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-(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)amino]-2-oxoethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 830.14 g/mol, XLogP of 7.25, 4 rotatable bonds, 6 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)amino]-2-oxoethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).