3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

C24H24F6N4O2 — CID 78101111

IUPAC3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(C2CN(Cc3cccc(OC(F)(F)F)c3)c3ccccc3N2CC(O)C(F)(F)F)n(C)n1
InChIInChI=1S/C24H24F6N4O2/c1-15-10-20(32(2)31-15)21-13-33(12-16-6-5-7-17(11-16)36-24(28,29)30)18-8-3-4-9-19(18)34(21)14-22(35)23(25,26)27/h3-11,21-22,35H,12-14H2,1-2H3
InChIKeyMYANPVMEQVPZLQ-UHFFFAOYSA-N
MW514.47 g/mol
LogP5.12
Rot. Bonds6

About 3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 78101111) has the molecular formula C24H24F6N4O2 and a molecular weight of 514.47 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID78101111
Molecular FormulaC24H24F6N4O2
Molecular Weight514.47 g/mol
Exact Mass514.18
IUPAC Name3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(C2CN(Cc3cccc(OC(F)(F)F)c3)c3ccccc3N2CC(O)C(F)(F)F)n(C)n1
InChIInChI=1S/C24H24F6N4O2/c1-15-10-20(32(2)31-15)21-13-33(12-16-6-5-7-17(11-16)36-24(28,29)30)18-8-3-4-9-19(18)34(21)14-22(35)23(25,26)27/h3-11,21-22,35H,12-14H2,1-2H3
InChIKeyMYANPVMEQVPZLQ-UHFFFAOYSA-N
XLogP5.12
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 154488408
(2R)-3-[(2R)-2-[3-(difluoromethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 71532271
3-[4-[(3,5-dichlorophenyl)methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 78047384
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline
CID 144537667
1,1,1-trifluoro-3-[2-[3-(trifluoromethoxy)phenyl]-2H-quinolin-1-yl]propan-2-ol
CID 143710744
(2R)-1,1,1-trifluoro-3-[3-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 127049872
(2R)-1,1,1-trifluoro-3-[4-[(2-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 154488411
(2R)-1,1,1-trifluoro-3-[(2R)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 71532007
(2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 154488415
1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 78101296
1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol
CID 24767889
carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 158023663

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 78101111) is 3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is Cc1cc(C2CN(Cc3cccc(OC(F)(F)F)c3)c3ccccc3N2CC(O)C(F)(F)F)n(C)n1.
What is the InChIKey of 3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is MYANPVMEQVPZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N4O2/c1-15-10-20(32(2)31-15)21-13-33(12-16-6-5-7-17(11-16)36-24(28,29)30)18-8-3-4-9-19(18)34(21)14-22(35)23(25,26)27/h3-11,21-22,35H,12-14H2,1-2H3.
What are the key properties of 3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 514.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 78101111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).