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

C25H21ClF6N2O2 — CID 78101210

IUPAC3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)CC1c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=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
InChIKeyGZCQKPLUSLKUKV-UHFFFAOYSA-N
MW530.90 g/mol
LogP6.73
Rot. Bonds6

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

3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 78101210) has the molecular formula C25H21ClF6N2O2 and a molecular weight of 530.90 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID78101210
Molecular FormulaC25H21ClF6N2O2
Molecular Weight530.90 g/mol
Exact Mass530.12
IUPAC Name3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)CC1c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=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
InChIKeyGZCQKPLUSLKUKV-UHFFFAOYSA-N
XLogP6.73
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.90
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-(3-chlorophenyl)-2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)-1,1,1-trifluoropropan-2-ol
CID 24774926
1-(2,5-bis(3-(trifluoromethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)-3-chloropropan-2-ol
CID 24775284
(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 71532660
(2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 127048513
(2S)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 127050808
(2R)-3-[(2R)-2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 71532103
(2R)-1,1,1-trifluoro-3-[(2R)-2-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 71532158
(2R)-1,1,1-trifluoro-3-[(2R)-2-(4-methylphenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 71532159
(2R)-1,1,1-trifluoro-3-[(2R)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 71532160
(2R)-3-[(2R)-4-(cyclohexen-1-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 71532322
(2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 71532323
(2R)-1,1,1-trifluoro-3-[2-(4-phenylphenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 89418650

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 78101210) is 3-[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 3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is OC(CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)CC1c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is GZCQKPLUSLKUKV-UHFFFAOYSA-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.
What are the key properties of 3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[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 3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 78101210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).