bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid)

C112H96F12N4O16 — CID 161444510

About bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid)

bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid) (PubChem CID 161444510) has the molecular formula C112H96F12N4O16 and a molecular weight of 1981.99 g/mol. Its IUPAC name is bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid).

Molecular Properties

• Compound Name: bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid)
• PubChem CID: 161444510
• Molecular Formula: C112H96F12N4O16
• Molecular Weight: 1981.99 g/mol
• Exact Mass: 1980.66
• IUPAC Name: bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid)
• SMILES: Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](OC(C)(C)C(F)(F)F)C(=O)O.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](OC(C)(C)C(F)(F)F)C(=O)O.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C(F)(F)F)C(=O)O.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C(F)(F)F)C(=O)O
• InChI: InChI=1S/4C28H24F3NO4/c4*1-15-14-17-6-4-5-7-18(17)23(21(15)25(26(33)34)36-27(2,3)28(29,30)31)19-8-9-20-22-16(11-13-35-20)10-12-32-24(19)22/h4*4-10,12,14,25H,11,13H2,1-3H3,(H,33,34)/t4*25-/m1100/s1
• InChIKey: VZSHIGAIZDELMU-KEWVFREESA-N
• XLogP: 27.13
• TPSA: 274.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1981.99
LogP ≤ 5	27.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid)?

The IUPAC name of bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid) (CID 161444510) is bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid).

What is the SMILES notation for bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid)?

The canonical SMILES for bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid) is Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](OC(C)(C)C(F)(F)F)C(=O)O.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](OC(C)(C)C(F)(F)F)C(=O)O.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C(F)(F)F)C(=O)O.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C(F)(F)F)C(=O)O.

What is the InChIKey of bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid)?

The InChIKey is VZSHIGAIZDELMU-KEWVFREESA-N. The full InChI is InChI=1S/4C28H24F3NO4/c4*1-15-14-17-6-4-5-7-18(17)23(21(15)25(26(33)34)36-27(2,3)28(29,30)31)19-8-9-20-22-16(11-13-35-20)10-12-32-24(19)22/h4*4-10,12,14,25H,11,13H2,1-3H3,(H,33,34)/t4*25-/m1100/s1.

What are the key properties of bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid)?

bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid) has a molecular weight of 1981.99 g/mol, XLogP of 27.13, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid);bis((2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid) is sourced from PubChem (CID 161444510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).