N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C33H31ClF6N8O7 — CID 87196169

About N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87196169) has the molecular formula C33H31ClF6N8O7 and a molecular weight of 801.10 g/mol. Its IUPAC name is N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87196169
• Molecular Formula: C33H31ClF6N8O7
• Molecular Weight: 801.10 g/mol
• Exact Mass: 800.19
• IUPAC Name: N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(Cc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)C(=O)C1CCN(C(=O)c2ccno2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H29ClN8O3.2C2HF3O2/c1-37(27(39)19-7-10-38(11-8-19)28(40)25-6-9-33-41-25)17-21-4-5-22-13-20(21)3-2-18-12-23(15-31-14-18)35-29-32-16-24(30)26(34-22)36-29;2*3-2(4,5)1(6)7/h4-6,9,12-16,19H,2-3,7-8,10-11,17H2,1H3,(H2,32,34,35,36);2*(H,6,7)
• InChIKey: JAIJBPFJHUWJNA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 203.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.10
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87196169) is N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(Cc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)C(=O)C1CCN(C(=O)c2ccno2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JAIJBPFJHUWJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O3.2C2HF3O2/c1-37(27(39)19-7-10-38(11-8-19)28(40)25-6-9-33-41-25)17-21-4-5-22-13-20(21)3-2-18-12-23(15-31-14-18)35-29-32-16-24(30)26(34-22)36-29;2*3-2(4,5)1(6)7/h4-6,9,12-16,19H,2-3,7-8,10-11,17H2,1H3,(H2,32,34,35,36);2*(H,6,7).

What are the key properties of N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 801.10 g/mol, XLogP of 5.88, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(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)methyl]-N-methyl-1-(1,2-oxazole-5-carbonyl)piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87196169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).