5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione

C30H36F3N9O3 — CID 51351896

About 5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione

5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione (PubChem CID 51351896) has the molecular formula C30H36F3N9O3 and a molecular weight of 627.67 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione.

Molecular Properties

• Compound Name: 5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione
• PubChem CID: 51351896
• Molecular Formula: C30H36F3N9O3
• Molecular Weight: 627.67 g/mol
• Exact Mass: 627.29
• IUPAC Name: 5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione
• SMILES: O=C1NCCCN2CCN(CCCNC(=O)c3ccc(cc3)Nc3nc(nc(OCC(F)(F)F)n3)NCc3ccc1cc3)CC2
• InChI: InChI=1S/C30H36F3N9O3/c31-30(32,33)20-45-29-39-27-36-19-21-3-5-22(6-4-21)25(43)34-11-1-13-41-15-17-42(18-16-41)14-2-12-35-26(44)23-7-9-24(10-8-23)37-28(38-27)40-29/h3-10H,1-2,11-20H2,(H,34,43)(H,35,44)(H2,36,37,38,39,40)
• InChIKey: HFBQHOPCMQDTDW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 136.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione?

The IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione (CID 51351896) is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione.

What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione?

The canonical SMILES for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione is O=C1NCCCN2CCN(CCCNC(=O)c3ccc(cc3)Nc3nc(nc(OCC(F)(F)F)n3)NCc3ccc1cc3)CC2.

What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione?

The InChIKey is HFBQHOPCMQDTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N9O3/c31-30(32,33)20-45-29-39-27-36-19-21-3-5-22(6-4-21)25(43)34-11-1-13-41-15-17-42(18-16-41)14-2-12-35-26(44)23-7-9-24(10-8-23)37-28(38-27)40-29/h3-10H,1-2,11-20H2,(H,34,43)(H,35,44)(H2,36,37,38,39,40).

What are the key properties of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione?

5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione has a molecular weight of 627.67 g/mol, XLogP of 3.04, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,19,22,26,37-nonazapentacyclo[26.2.2.210,13.219,22.13,7]heptatriaconta-1(30),3,5,7(37),10(36),11,13(35),28,31-nonaene-14,27-dione is sourced from PubChem (CID 51351896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).