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

C22H22F6N2O2 — CID 176729917

IUPAC2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(trifluoromethyl)phenol
SMILESOc1c([C@@H]2N[C@@H]3CCCC[C@H]3N[C@H]2c2cccc(C(F)(F)F)c2O)cccc1C(F)(F)F
InChIInChI=1S/C22H22F6N2O2/c23-21(24,25)13-7-3-5-11(19(13)31)17-18(30-16-10-2-1-9-15(16)29-17)12-6-4-8-14(20(12)32)22(26,27)28/h3-8,15-18,29-32H,1-2,9-10H2/t15-,16-,17+,18+/m1/s1
InChIKeyYISSJMPOBKGSIU-BDXSIMOUSA-N
MW460.42 g/mol
LogP5.42
Rot. Bonds2

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

2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(trifluoromethyl)phenol (PubChem CID 176729917) 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-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(trifluoromethyl)phenol
PubChem CID176729917
Molecular FormulaC22H22F6N2O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(trifluoromethyl)phenol
SMILESOc1c([C@@H]2N[C@@H]3CCCC[C@H]3N[C@H]2c2cccc(C(F)(F)F)c2O)cccc1C(F)(F)F
InChIInChI=1S/C22H22F6N2O2/c23-21(24,25)13-7-3-5-11(19(13)31)17-18(30-16-10-2-1-9-15(16)29-17)12-6-4-8-14(20(12)32)22(26,27)28/h3-8,15-18,29-32H,1-2,9-10H2/t15-,16-,17+,18+/m1/s1
InChIKeyYISSJMPOBKGSIU-BDXSIMOUSA-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-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(trifluoromethyl)phenol?
The IUPAC name of 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(trifluoromethyl)phenol (CID 176729917) is 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(trifluoromethyl)phenol is Oc1c([C@@H]2N[C@@H]3CCCC[C@H]3N[C@H]2c2cccc(C(F)(F)F)c2O)cccc1C(F)(F)F.
What is the InChIKey of 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(trifluoromethyl)phenol?
The InChIKey is YISSJMPOBKGSIU-BDXSIMOUSA-N. The full InChI is InChI=1S/C22H22F6N2O2/c23-21(24,25)13-7-3-5-11(19(13)31)17-18(30-16-10-2-1-9-15(16)29-17)12-6-4-8-14(20(12)32)22(26,27)28/h3-8,15-18,29-32H,1-2,9-10H2/t15-,16-,17+,18+/m1/s1.
What are the key properties of 2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(trifluoromethyl)phenol?
2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(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-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-(trifluoromethyl)phenol is sourced from PubChem (CID 176729917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).