4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol

C23H24F3NO3 — CID 141092170

IUPAC4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(CN1CC=Cc2ccccc21)C(F)(F)F)c1cccc2c1OCO2
InChIInChI=1S/C23H24F3NO3/c1-21(2,17-9-5-11-19-20(17)30-15-29-19)13-22(28,23(24,25)26)14-27-12-6-8-16-7-3-4-10-18(16)27/h3-11,28H,12-15H2,1-2H3
InChIKeyVYWSDGOZMSLMPB-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.91
Rot. Bonds5

About 4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol

4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol (PubChem CID 141092170) has the molecular formula C23H24F3NO3 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol
PubChem CID141092170
Molecular FormulaC23H24F3NO3
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(CN1CC=Cc2ccccc21)C(F)(F)F)c1cccc2c1OCO2
InChIInChI=1S/C23H24F3NO3/c1-21(2,17-9-5-11-19-20(17)30-15-29-19)13-22(28,23(24,25)26)14-27-12-6-8-16-7-3-4-10-18(16)27/h3-11,28H,12-15H2,1-2H3
InChIKeyVYWSDGOZMSLMPB-UHFFFAOYSA-N
XLogP4.91
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol?
The IUPAC name of 4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol (CID 141092170) is 4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol.
What is the SMILES notation for 4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol?
The canonical SMILES for 4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol is CC(C)(CC(O)(CN1CC=Cc2ccccc21)C(F)(F)F)c1cccc2c1OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol?
The InChIKey is VYWSDGOZMSLMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO3/c1-21(2,17-9-5-11-19-20(17)30-15-29-19)13-22(28,23(24,25)26)14-27-12-6-8-16-7-3-4-10-18(16)27/h3-11,28H,12-15H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol?
4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol has a molecular weight of 419.44 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol is sourced from PubChem (CID 141092170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).