(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol

C23H20F4N4OS — CID 66790511

IUPAC(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(SC)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C23H20F4N4OS/c1-3-22(32,23(25,26)27)20-13-31(30-29-20)12-14-4-9-17-18(15-5-7-16(24)8-6-15)11-21(33-2)28-19(17)10-14/h4-11,13,32H,3,12H2,1-2H3/t22-/m0/s1
InChIKeyLYTWDOYWCMLNLE-QFIPXVFZSA-N
MW476.50 g/mol
LogP5.56
Rot. Bonds6

About (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol

(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol (PubChem CID 66790511) has the molecular formula C23H20F4N4OS and a molecular weight of 476.50 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
PubChem CID66790511
Molecular FormulaC23H20F4N4OS
Molecular Weight476.50 g/mol
Exact Mass476.13
IUPAC Name(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(SC)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C23H20F4N4OS/c1-3-22(32,23(25,26)27)20-13-31(30-29-20)12-14-4-9-17-18(15-5-7-16(24)8-6-15)11-21(33-2)28-19(17)10-14/h4-11,13,32H,3,12H2,1-2H3/t22-/m0/s1
InChIKeyLYTWDOYWCMLNLE-QFIPXVFZSA-N
XLogP5.56
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol (CID 66790511) is (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol is CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(SC)nc3c2)nn1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol?
The InChIKey is LYTWDOYWCMLNLE-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20F4N4OS/c1-3-22(32,23(25,26)27)20-13-31(30-29-20)12-14-4-9-17-18(15-5-7-16(24)8-6-15)11-21(33-2)28-19(17)10-14/h4-11,13,32H,3,12H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol?
(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol has a molecular weight of 476.50 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol is sourced from PubChem (CID 66790511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).