(2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol

C24H26F6N2O3 — CID 71532323

IUPAC(2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
SMILESO[C@H](CN1c2ccccc2N(CC2CCOCC2)C[C@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C24H26F6N2O3/c25-23(26,27)22(33)15-32-20-7-2-1-6-19(20)31(13-16-8-10-34-11-9-16)14-21(32)17-4-3-5-18(12-17)35-24(28,29)30/h1-7,12,16,21-22,33H,8-11,13-15H2/t21-,22+/m0/s1
InChIKeyHPVKSEHFNOFYIK-FCHUYYIVSA-N
MW504.47 g/mol
LogP5.30
Rot. Bonds6

About (2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol

(2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (PubChem CID 71532323) has the molecular formula C24H26F6N2O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
PubChem CID71532323
Molecular FormulaC24H26F6N2O3
Molecular Weight504.47 g/mol
Exact Mass504.18
IUPAC Name(2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
SMILESO[C@H](CN1c2ccccc2N(CC2CCOCC2)C[C@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C24H26F6N2O3/c25-23(26,27)22(33)15-32-20-7-2-1-6-19(20)31(13-16-8-10-34-11-9-16)14-21(32)17-4-3-5-18(12-17)35-24(28,29)30/h1-7,12,16,21-22,33H,8-11,13-15H2/t21-,22+/m0/s1
InChIKeyHPVKSEHFNOFYIK-FCHUYYIVSA-N
XLogP5.30
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
The IUPAC name of (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) is (2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is O[C@H](CN1c2ccccc2N(CC2CCOCC2)C[C@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
The InChIKey is HPVKSEHFNOFYIK-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H26F6N2O3/c25-23(26,27)22(33)15-32-20-7-2-1-6-19(20)31(13-16-8-10-34-11-9-16)14-21(32)17-4-3-5-18(12-17)35-24(28,29)30/h1-7,12,16,21-22,33H,8-11,13-15H2/t21-,22+/m0/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol has a molecular weight of 504.47 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[(2R)-4-(oxan-4-ylmethyl)-2-[3-(trifluoromethoxy)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is sourced from PubChem (CID 71532323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).