(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol

C27H23F9N2O — CID 71532591

About (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol

(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (PubChem CID 71532591) has the molecular formula C27H23F9N2O and a molecular weight of 562.48 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
• PubChem CID: 71532591
• Molecular Formula: C27H23F9N2O
• Molecular Weight: 562.48 g/mol
• Exact Mass: 562.17
• IUPAC Name: (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
• SMILES: C[C@@H](c1cccc(C(F)(F)F)c1)N1C[C@@H](c2cccc(C(F)(F)F)c2)N(C[C@@H](O)C(F)(F)F)c2ccccc21
• InChI: InChI=1S/C27H23F9N2O/c1-16(17-6-4-8-19(12-17)25(28,29)30)37-14-23(18-7-5-9-20(13-18)26(31,32)33)38(15-24(39)27(34,35)36)22-11-3-2-10-21(22)37/h2-13,16,23-24,39H,14-15H2,1H3/t16-,23-,24+/m0/s1
• InChIKey: XDNABRMEICEMNO-VVMYJBMMSA-N
• XLogP: 7.78
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?

The IUPAC name of (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (CID 71532591) is (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is C[C@@H](c1cccc(C(F)(F)F)c1)N1C[C@@H](c2cccc(C(F)(F)F)c2)N(C[C@@H](O)C(F)(F)F)c2ccccc21.

What is the InChIKey of (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?

The InChIKey is XDNABRMEICEMNO-VVMYJBMMSA-N. The full InChI is InChI=1S/C27H23F9N2O/c1-16(17-6-4-8-19(12-17)25(28,29)30)37-14-23(18-7-5-9-20(13-18)26(31,32)33)38(15-24(39)27(34,35)36)22-11-3-2-10-21(22)37/h2-13,16,23-24,39H,14-15H2,1H3/t16-,23-,24+/m0/s1.

What are the key properties of (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?

(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol has a molecular weight of 562.48 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is sourced from PubChem (CID 71532591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).