1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol

C23H22F4N4O3S — CID 71072630

IUPAC1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol
SMILESCCC(O)(C1=CN(Cc2ccc3c(-c4ccc(F)cc4)cc(S(C)(=O)=O)nc3c2)NN1)C(F)(F)F
InChIInChI=1S/C23H22F4N4O3S/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(35(2,33)34)28-19(17)10-14/h4-11,13,29-30,32H,3,12H2,1-2H3
InChIKeyMPUHTTHHOQEZPI-UHFFFAOYSA-N
MW510.51 g/mol
LogP3.81
Rot. Bonds6

About 1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol

1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol (PubChem CID 71072630) has the molecular formula C23H22F4N4O3S and a molecular weight of 510.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol
PubChem CID71072630
Molecular FormulaC23H22F4N4O3S
Molecular Weight510.51 g/mol
Exact Mass510.13
IUPAC Name1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol
SMILESCCC(O)(C1=CN(Cc2ccc3c(-c4ccc(F)cc4)cc(S(C)(=O)=O)nc3c2)NN1)C(F)(F)F
InChIInChI=1S/C23H22F4N4O3S/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(35(2,33)34)28-19(17)10-14/h4-11,13,29-30,32H,3,12H2,1-2H3
InChIKeyMPUHTTHHOQEZPI-UHFFFAOYSA-N
XLogP3.81
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-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 1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol (CID 71072630) is 1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol is CCC(O)(C1=CN(Cc2ccc3c(-c4ccc(F)cc4)cc(S(C)(=O)=O)nc3c2)NN1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol?
The InChIKey is MPUHTTHHOQEZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O3S/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(35(2,33)34)28-19(17)10-14/h4-11,13,29-30,32H,3,12H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol?
1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol has a molecular weight of 510.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol is sourced from PubChem (CID 71072630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).