1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol

C23H24F4N2O — CID 142776821

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(CNc1nccc2ccccc12)C(F)(F)F
InChIInChI=1S/C23H24F4N2O/c1-15-8-9-17(24)12-19(15)21(2,3)13-22(30,23(25,26)27)14-29-20-18-7-5-4-6-16(18)10-11-28-20/h4-12,30H,13-14H2,1-3H3,(H,28,29)
InChIKeyGLJIJCRXFUBBRV-UHFFFAOYSA-N
MW420.45 g/mol
LogP5.76
Rot. Bonds6

About 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol (PubChem CID 142776821) has the molecular formula C23H24F4N2O and a molecular weight of 420.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol
PubChem CID142776821
Molecular FormulaC23H24F4N2O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(CNc1nccc2ccccc12)C(F)(F)F
InChIInChI=1S/C23H24F4N2O/c1-15-8-9-17(24)12-19(15)21(2,3)13-22(30,23(25,26)27)14-29-20-18-7-5-4-6-16(18)10-11-28-20/h4-12,30H,13-14H2,1-3H3,(H,28,29)
InChIKeyGLJIJCRXFUBBRV-UHFFFAOYSA-N
XLogP5.76
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.45
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-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-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol (CID 142776821) is 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol is Cc1ccc(F)cc1C(C)(C)CC(O)(CNc1nccc2ccccc12)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol?
The InChIKey is GLJIJCRXFUBBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O/c1-15-8-9-17(24)12-19(15)21(2,3)13-22(30,23(25,26)27)14-29-20-18-7-5-4-6-16(18)10-11-28-20/h4-12,30H,13-14H2,1-3H3,(H,28,29).
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol has a molecular weight of 420.45 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol is sourced from PubChem (CID 142776821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).