2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol

C22H22F6N2O2 — CID 176729925

IUPAC2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1[C@@H]1N[C@@H]2CCCC[C@H]2N[C@H]1c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C22H22F6N2O2/c23-21(24,25)11-5-7-13(17(31)9-11)19-20(30-16-4-2-1-3-15(16)29-19)14-8-6-12(10-18(14)32)22(26,27)28/h5-10,15-16,19-20,29-32H,1-4H2/t15-,16-,19+,20+/m1/s1
InChIKeyZBNUCRIEUQRTQR-YKCBXCCJSA-N
MW460.42 g/mol
LogP5.42
Rot. Bonds2

About 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol

2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol (PubChem CID 176729925) has the molecular formula C22H22F6N2O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol
PubChem CID176729925
Molecular FormulaC22H22F6N2O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1[C@@H]1N[C@@H]2CCCC[C@H]2N[C@H]1c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C22H22F6N2O2/c23-21(24,25)11-5-7-13(17(31)9-11)19-20(30-16-4-2-1-3-15(16)29-19)14-8-6-12(10-18(14)32)22(26,27)28/h5-10,15-16,19-20,29-32H,1-4H2/t15-,16-,19+,20+/m1/s1
InChIKeyZBNUCRIEUQRTQR-YKCBXCCJSA-N
XLogP5.42
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol (CID 176729925) is 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1[C@@H]1N[C@@H]2CCCC[C@H]2N[C@H]1c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol?
The InChIKey is ZBNUCRIEUQRTQR-YKCBXCCJSA-N. The full InChI is InChI=1S/C22H22F6N2O2/c23-21(24,25)11-5-7-13(17(31)9-11)19-20(30-16-4-2-1-3-15(16)29-19)14-8-6-12(10-18(14)32)22(26,27)28/h5-10,15-16,19-20,29-32H,1-4H2/t15-,16-,19+,20+/m1/s1.
What are the key properties of 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol?
2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol has a molecular weight of 460.42 g/mol, XLogP of 5.42, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 176729925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).