1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol

C21H24F4N4O — CID 59324165

IUPAC1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C21H24F4N4O/c1-3-8-26-12-20(30,21(23,24)25)13-27-18-9-14(2)10-19-17(18)11-28-29(19)16-6-4-15(22)5-7-16/h4-7,9-11,26-27,30H,3,8,12-13H2,1-2H3
InChIKeyXLUUIDAYJYBSPO-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.18
Rot. Bonds8

About 1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol

1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol (PubChem CID 59324165) has the molecular formula C21H24F4N4O and a molecular weight of 424.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol
PubChem CID59324165
Molecular FormulaC21H24F4N4O
Molecular Weight424.44 g/mol
Exact Mass424.19
IUPAC Name1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C21H24F4N4O/c1-3-8-26-12-20(30,21(23,24)25)13-27-18-9-14(2)10-19-17(18)11-28-29(19)16-6-4-15(22)5-7-16/h4-7,9-11,26-27,30H,3,8,12-13H2,1-2H3
InChIKeyXLUUIDAYJYBSPO-UHFFFAOYSA-N
XLogP4.18
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol (CID 59324165) is 1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol is CCCNCC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol?
The InChIKey is XLUUIDAYJYBSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O/c1-3-8-26-12-20(30,21(23,24)25)13-27-18-9-14(2)10-19-17(18)11-28-29(19)16-6-4-15(22)5-7-16/h4-7,9-11,26-27,30H,3,8,12-13H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol?
1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol has a molecular weight of 424.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol is sourced from PubChem (CID 59324165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).