17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane

C27H34F6N4O4 — CID 162726787

About 17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane

17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane (PubChem CID 162726787) has the molecular formula C27H34F6N4O4 and a molecular weight of 592.58 g/mol. Its IUPAC name is 17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane.

Molecular Properties

• Compound Name: 17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane
• PubChem CID: 162726787
• Molecular Formula: C27H34F6N4O4
• Molecular Weight: 592.58 g/mol
• Exact Mass: 592.25
• IUPAC Name: 17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane
• SMILES: CC.CC.Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC(O)CCCCO2
• InChI: InChI=1S/C23H22F6N4O4.2C2H6/c24-22(25,26)15-10-16(30)17-19-32-33-20(37-19)21(23(27,28)29,36-12-13-6-2-1-3-7-13)11-14(34)8-4-5-9-35-18(15)31-17;2*1-2/h1-3,6-7,10,14,34H,4-5,8-9,11-12,30H2;2*1-2H3
• InChIKey: YVYDOGBAFWUAAF-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 116.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane?

The IUPAC name of 17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane (CID 162726787) is 17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane.

What is the SMILES notation for 17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane?

The canonical SMILES for 17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane is CC.CC.Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC(O)CCCCO2.

What is the InChIKey of 17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane?

The InChIKey is YVYDOGBAFWUAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O4.2C2H6/c24-22(25,26)15-10-16(30)17-19-32-33-20(37-19)21(23(27,28)29,36-12-13-6-2-1-3-7-13)11-14(34)8-4-5-9-35-18(15)31-17;2*1-2/h1-3,6-7,10,14,34H,4-5,8-9,11-12,30H2;2*1-2H3.

What are the key properties of 17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane?

17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane has a molecular weight of 592.58 g/mol, XLogP of 7.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-8-ol;ethane is sourced from PubChem (CID 162726787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).