(2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

C26H22F8N2O2 — CID 89418659

IUPAC(2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C26H22F8N2O2/c27-24(28)38-19-8-3-5-16(11-19)13-35-14-22(17-6-4-7-18(12-17)25(29,30)31)36(15-23(37)26(32,33)34)21-10-2-1-9-20(21)35/h1-12,22-24,37H,13-15H2/t22-,23+/m0/s1
InChIKeyPQFCNUNHVJKNCZ-XZOQPEGZSA-N
MW546.46 g/mol
LogP6.80
Rot. Bonds7

About (2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

(2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 89418659) has the molecular formula C26H22F8N2O2 and a molecular weight of 546.46 g/mol. Its IUPAC name is (2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID89418659
Molecular FormulaC26H22F8N2O2
Molecular Weight546.46 g/mol
Exact Mass546.16
IUPAC Name(2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C26H22F8N2O2/c27-24(28)38-19-8-3-5-16(11-19)13-35-14-22(17-6-4-7-18(12-17)25(29,30)31)36(15-23(37)26(32,33)34)21-10-2-1-9-20(21)35/h1-12,22-24,37H,13-15H2/t22-,23+/m0/s1
InChIKeyPQFCNUNHVJKNCZ-XZOQPEGZSA-N
XLogP6.80
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

Tetrahydroquinoline A
CID 44591717
(S)-1,1,1-trifluoro-3-((S)-3-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-8-(3-(trifluoromethoxy)phenyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)propan-2-ol
CID 17754437
(2R,alphaS)-3,4-Dihydro-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)-phenyl]-alpha-(trifluoromethyl)-1(2H)-quinolineethanol
CID 17754439
1,1,1-trifluoro-3-(8-(3-fluorophenyl)-3-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)propan-2-ol
CID 24767824
(S)-3-((S)-8-(3,5-bis(trifluoromethyl)phenyl)-3-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-1,1,1-trifluoropropan-2-ol
CID 24767828
1,1,1-Trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 24767838
3-[3,8-Bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 24767839
(R)-1-fluoro-3-((S)-3-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-8-(3-(trifluoromethoxy)phenyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)propan-2-ol
CID 24767857
(S)-3-((S)-3,8-bis(3-(trifluoromethoxy)phenyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-1,1,1-trifluoropropan-2-ol
CID 24767890
(S)-3-((S)-8-(3,5-difluorophenyl)-3-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-1,1,1-trifluoropropan-2-ol
CID 24767892
(S)-1-fluoro-3-((S)-3-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-8-(3-(trifluoromethoxy)phenyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)propan-2-ol
CID 24767901
(S)-1,1,1-trifluoro-3-((S)-3-(3-(trifluoromethoxy)phenyl)-8-(3,4,5-trifluorophenyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)propan-2-ol
CID 24767903

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 89418659) is (2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of (2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is PQFCNUNHVJKNCZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H22F8N2O2/c27-24(28)38-19-8-3-5-16(11-19)13-35-14-22(17-6-4-7-18(12-17)25(29,30)31)36(15-23(37)26(32,33)34)21-10-2-1-9-20(21)35/h1-12,22-24,37H,13-15H2/t22-,23+/m0/s1.
What are the key properties of (2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 546.46 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R)-4-[[3-(difluoromethoxy)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 89418659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).