(2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

C25H21ClF6N2O2 — CID 71532103

About (2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

(2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 71532103) has the molecular formula C25H21ClF6N2O2 and a molecular weight of 530.90 g/mol. Its IUPAC name is (2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 71532103
• Molecular Formula: C25H21ClF6N2O2
• Molecular Weight: 530.90 g/mol
• Exact Mass: 530.12
• IUPAC Name: (2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
• SMILES: O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1ccc(Cl)cc1)C(F)(F)F
• InChI: InChI=1S/C25H21ClF6N2O2/c26-18-10-8-17(9-11-18)22-14-33(13-16-4-3-5-19(12-16)36-25(30,31)32)20-6-1-2-7-21(20)34(22)15-23(35)24(27,28)29/h1-12,22-23,35H,13-15H2/t22-,23+/m0/s1
• InChIKey: GZCQKPLUSLKUKV-XZOQPEGZSA-N
• XLogP: 6.73
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.90
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of (2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 71532103) is (2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for (2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for (2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1ccc(Cl)cc1)C(F)(F)F.

What is the InChIKey of (2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is GZCQKPLUSLKUKV-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H21ClF6N2O2/c26-18-10-8-17(9-11-18)22-14-33(13-16-4-3-5-19(12-16)36-25(30,31)32)20-6-1-2-7-21(20)34(22)15-23(35)24(27,28)29/h1-12,22-23,35H,13-15H2/t22-,23+/m0/s1.

What are the key properties of (2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?

(2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 530.90 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 71532103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).