(2R)-1,1,1-trifluoro-3-[(2R)-4-[(3-methoxy-2-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol

C25H23F6N3O2 — CID 71532100

About (2R)-1,1,1-trifluoro-3-[(2R)-4-[(3-methoxy-2-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol

(2R)-1,1,1-trifluoro-3-[(2R)-4-[(3-methoxy-2-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (PubChem CID 71532100) has the molecular formula C25H23F6N3O2 and a molecular weight of 511.47 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[(2R)-4-[(3-methoxy-2-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-3-[(2R)-4-[(3-methoxy-2-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
• PubChem CID: 71532100
• Molecular Formula: C25H23F6N3O2
• Molecular Weight: 511.47 g/mol
• Exact Mass: 511.17
• IUPAC Name: (2R)-1,1,1-trifluoro-3-[(2R)-4-[(3-methoxy-2-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
• SMILES: COc1cccnc1CN1C[C@@H](c2cccc(C(F)(F)F)c2)N(C[C@@H](O)C(F)(F)F)c2ccccc21
• InChI: InChI=1S/C25H23F6N3O2/c1-36-22-10-5-11-32-18(22)13-33-14-21(16-6-4-7-17(12-16)24(26,27)28)34(15-23(35)25(29,30)31)20-9-3-2-8-19(20)33/h2-12,21,23,35H,13-15H2,1H3/t21-,23+/m0/s1
• InChIKey: GMPIXGXQDCWLLL-JTHBVZDNSA-N
• XLogP: 5.60
• TPSA: 48.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.47
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-1,1,1-trifluoro-3-[(2R)-4-[(3-methoxy-2-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (CID 71532100) is (2R)-1,1,1-trifluoro-3-[(2R)-4-[(3-methoxy-2-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.

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

The canonical SMILES for (2R)-1,1,1-trifluoro-3-[(2R)-4-[(3-methoxy-2-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is COc1cccnc1CN1C[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)-4-[(3-methoxy-2-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?

The InChIKey is GMPIXGXQDCWLLL-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H23F6N3O2/c1-36-22-10-5-11-32-18(22)13-33-14-21(16-6-4-7-17(12-16)24(26,27)28)34(15-23(35)25(29,30)31)20-9-3-2-8-19(20)33/h2-12,21,23,35H,13-15H2,1H3/t21-,23+/m0/s1.

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

(2R)-1,1,1-trifluoro-3-[(2R)-4-[(3-methoxy-2-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol has a molecular weight of 511.47 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-3-[(2R)-4-[(3-methoxy-2-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is sourced from PubChem (CID 71532100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).