(2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid

C26H26F8N6O4 — CID 177041858

About (2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid

(2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid (PubChem CID 177041858) has the molecular formula C26H26F8N6O4 and a molecular weight of 638.52 g/mol. Its IUPAC name is (2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid
• PubChem CID: 177041858
• Molecular Formula: C26H26F8N6O4
• Molecular Weight: 638.52 g/mol
• Exact Mass: 638.19
• IUPAC Name: (2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@H](C)C(=O)O)nc4c2F)NCC(C)NCC[C@H](C(F)(F)F)O3)c1C(F)(F)F
• InChI: InChI=1S/C26H26F8N6O4/c1-9(23(41)42)8-43-24-39-20-15-21(40-24)37-7-10(2)36-5-4-14(25(29,30)31)44-22(15)38-19(18(20)28)12-6-13(35)17(27)11(3)16(12)26(32,33)34/h6,9-10,14,36H,4-5,7-8,35H2,1-3H3,(H,41,42)(H,37,39,40)/t9-,10?,14-/m1/s1
• InChIKey: RJXAOVLRQXFOCX-KWBIFUEGSA-N
• XLogP: 5.08
• TPSA: 144.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid?

The IUPAC name of (2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid (CID 177041858) is (2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid.

What is the SMILES notation for (2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid?

The canonical SMILES for (2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@H](C)C(=O)O)nc4c2F)NCC(C)NCC[C@H](C(F)(F)F)O3)c1C(F)(F)F.

What is the InChIKey of (2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid?

The InChIKey is RJXAOVLRQXFOCX-KWBIFUEGSA-N. The full InChI is InChI=1S/C26H26F8N6O4/c1-9(23(41)42)8-43-24-39-20-15-21(40-24)37-7-10(2)36-5-4-14(25(29,30)31)44-22(15)38-19(18(20)28)12-6-13(35)17(27)11(3)16(12)26(32,33)34/h6,9-10,14,36H,4-5,7-8,35H2,1-3H3,(H,41,42)(H,37,39,40)/t9-,10?,14-/m1/s1.

What are the key properties of (2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid?

(2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid has a molecular weight of 638.52 g/mol, XLogP of 5.08, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(8R)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4-methyl-8-(trifluoromethyl)-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 177041858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).