(2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol

C40H36F6N2O2 — CID 139121135

IUPAC(2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESC[C@@H](c1nccc2ccccc12)[C@@](C)(O)c1ccc(C(F)(F)F)cc1.C[C@@H](c1nccc2ccccc12)[C@@](C)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C20H18F3NO/c2*1-13(18-17-6-4-3-5-14(17)11-12-24-18)19(2,25)15-7-9-16(10-8-15)20(21,22)23/h2*3-13,25H,1-2H3/t2*13-,19+/m00/s1
InChIKeyWTRYHFMWYPVTGJ-QQSJNXHSSA-N
MW690.73 g/mol
LogP10.53
Rot. Bonds6

About (2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol

(2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 139121135) has the molecular formula C40H36F6N2O2 and a molecular weight of 690.73 g/mol. Its IUPAC name is (2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID139121135
Molecular FormulaC40H36F6N2O2
Molecular Weight690.73 g/mol
Exact Mass690.27
IUPAC Name(2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESC[C@@H](c1nccc2ccccc12)[C@@](C)(O)c1ccc(C(F)(F)F)cc1.C[C@@H](c1nccc2ccccc12)[C@@](C)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C20H18F3NO/c2*1-13(18-17-6-4-3-5-14(17)11-12-24-18)19(2,25)15-7-9-16(10-8-15)20(21,22)23/h2*3-13,25H,1-2H3/t2*13-,19+/m00/s1
InChIKeyWTRYHFMWYPVTGJ-QQSJNXHSSA-N
XLogP10.53
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(2-methyl-4'-((4-(pyridin-4-ylmethyl)piperazin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)propan-2-ol
CID 51035446
1,1,1,3,3,3-Hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 71470724
1,1-Bis(2-fluoro-3-pyridinyl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
CID 137647028
Isoquinolin-1-yl(diphenyl)methanol
CID 230505
1,9-Bis(2-pyridyl)phenalen-1-ol
CID 46907260
4-Dimethylamino-2-(naphthalen-1-yl)-1-phenyl-1-(quinolin-3-yl)butan-2-ol
CID 67428974
[1-[(4-Pyridin-2-ylphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
CID 15452124
1-(2-Quinolin-6-ylethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 18675874
alpha,alpha-Di(2,8-bis(trifluoro-methyl)-4-quinolyl)-pyridine-2-methanol
CID 19804719
4-(4-Fluorophenyl)-1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]piperidin-4-ol
CID 19863535
1,1,1-Trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol
CID 22398545
5-Fluoro-3,3,4-trimethyl-1-quinolin-3-ylisoquinolin-4-ol
CID 23160806

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of (2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol (CID 139121135) is (2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for (2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol is C[C@@H](c1nccc2ccccc12)[C@@](C)(O)c1ccc(C(F)(F)F)cc1.C[C@@H](c1nccc2ccccc12)[C@@](C)(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is WTRYHFMWYPVTGJ-QQSJNXHSSA-N. The full InChI is InChI=1S/2C20H18F3NO/c2*1-13(18-17-6-4-3-5-14(17)11-12-24-18)19(2,25)15-7-9-16(10-8-15)20(21,22)23/h2*3-13,25H,1-2H3/t2*13-,19+/m00/s1.
What are the key properties of (2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
(2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 690.73 g/mol, XLogP of 10.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 139121135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).