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

C23H20F6N2OS — CID 154488415

IUPAC(2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
SMILESO[C@H](CN1c2ccccc2N(Cc2ccsc2)CC1c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C23H20F6N2OS/c24-22(25,26)17-5-3-4-16(10-17)20-12-30(11-15-8-9-33-14-15)18-6-1-2-7-19(18)31(20)13-21(32)23(27,28)29/h1-10,14,20-21,32H,11-13H2/t20?,21-/m1/s1
InChIKeyWWIMDIYFATZZAU-BPGUCPLFSA-N
MW486.48 g/mol
LogP6.26
Rot. Bonds5

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

(2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (PubChem CID 154488415) has the molecular formula C23H20F6N2OS and a molecular weight of 486.48 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
PubChem CID154488415
Molecular FormulaC23H20F6N2OS
Molecular Weight486.48 g/mol
Exact Mass486.12
IUPAC Name(2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
SMILESO[C@H](CN1c2ccccc2N(Cc2ccsc2)CC1c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C23H20F6N2OS/c24-22(25,26)17-5-3-4-16(10-17)20-12-30(11-15-8-9-33-14-15)18-6-1-2-7-19(18)31(20)13-21(32)23(27,28)29/h1-10,14,20-21,32H,11-13H2/t20?,21-/m1/s1
InChIKeyWWIMDIYFATZZAU-BPGUCPLFSA-N
XLogP6.26
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[(2-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 154488411
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
(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
3-[4-[(3,5-dichlorophenyl)methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 78047384
(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(trifluoromethyl)phenyl]-4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 71532591
(2R)-3-[(2R)-4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[(2R)-4-[(2,3-dichlorophenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[(2R)-4-[(2,6-dichlorophenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-1,1,1-trifluoro-3-[(2R)-4-[(2-methylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
CID 162015154
(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
1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 24774927
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
(2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol
CID 122627048
(1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323527

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (CID 154488415) is (2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is O[C@H](CN1c2ccccc2N(Cc2ccsc2)CC1c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
The InChIKey is WWIMDIYFATZZAU-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H20F6N2OS/c24-22(25,26)17-5-3-4-16(10-17)20-12-30(11-15-8-9-33-14-15)18-6-1-2-7-19(18)31(20)13-21(32)23(27,28)29/h1-10,14,20-21,32H,11-13H2/t20?,21-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol has a molecular weight of 486.48 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is sourced from PubChem (CID 154488415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).