1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol

C23H22F4N4O2 — CID 51039911

IUPAC1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol
SMILESCCC(O)(c1cn(Cc2ccn3c(-c4ccc(F)cc4)c(COC)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C23H22F4N4O2/c1-3-22(32,23(25,26)27)20-13-30(29-28-20)12-15-8-9-31-19(10-15)11-17(14-33-2)21(31)16-4-6-18(24)7-5-16/h4-11,13,32H,3,12,14H2,1-2H3
InChIKeyVJLLNZDRAZLJAA-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.69
Rot. Bonds7

About 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol

1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol (PubChem CID 51039911) has the molecular formula C23H22F4N4O2 and a molecular weight of 462.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol
PubChem CID51039911
Molecular FormulaC23H22F4N4O2
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Name1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol
SMILESCCC(O)(c1cn(Cc2ccn3c(-c4ccc(F)cc4)c(COC)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C23H22F4N4O2/c1-3-22(32,23(25,26)27)20-13-30(29-28-20)12-15-8-9-31-19(10-15)11-17(14-33-2)21(31)16-4-6-18(24)7-5-16/h4-11,13,32H,3,12,14H2,1-2H3
InChIKeyVJLLNZDRAZLJAA-UHFFFAOYSA-N
XLogP4.69
TPSA64.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol (CID 51039911) is 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol is CCC(O)(c1cn(Cc2ccn3c(-c4ccc(F)cc4)c(COC)cc3c2)nn1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol?
The InChIKey is VJLLNZDRAZLJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O2/c1-3-22(32,23(25,26)27)20-13-30(29-28-20)12-15-8-9-31-19(10-15)11-17(14-33-2)21(31)16-4-6-18(24)7-5-16/h4-11,13,32H,3,12,14H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol?
1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol has a molecular weight of 462.45 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-(methoxymethyl)indolizin-7-yl]methyl]triazol-4-yl]butan-2-ol is sourced from PubChem (CID 51039911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).