6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one

C23H26F4N4O — CID 139499906

IUPAC6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one
SMILESCC1CCc2c(nc(CN3C(=O)C4(CNC4)c4ccc(F)cc43)n2CCCC(F)(F)F)C1
InChIInChI=1S/C23H26F4N4O/c1-14-3-6-18-17(9-14)29-20(30(18)8-2-7-23(25,26)27)11-31-19-10-15(24)4-5-16(19)22(21(31)32)12-28-13-22/h4-5,10,14,28H,2-3,6-9,11-13H2,1H3
InChIKeyIUTUUPBUMMKOMM-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.88
Rot. Bonds5

About 6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one

6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one (PubChem CID 139499906) has the molecular formula C23H26F4N4O and a molecular weight of 450.48 g/mol. Its IUPAC name is 6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one.

Molecular Properties

Compound Name6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one
PubChem CID139499906
Molecular FormulaC23H26F4N4O
Molecular Weight450.48 g/mol
Exact Mass450.20
IUPAC Name6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one
SMILESCC1CCc2c(nc(CN3C(=O)C4(CNC4)c4ccc(F)cc43)n2CCCC(F)(F)F)C1
InChIInChI=1S/C23H26F4N4O/c1-14-3-6-18-17(9-14)29-20(30(18)8-2-7-23(25,26)27)11-31-19-10-15(24)4-5-16(19)22(21(31)32)12-28-13-22/h4-5,10,14,28H,2-3,6-9,11-13H2,1H3
InChIKeyIUTUUPBUMMKOMM-UHFFFAOYSA-N
XLogP3.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one?
The IUPAC name of 6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one (CID 139499906) is 6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one.
What is the SMILES notation for 6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one?
The canonical SMILES for 6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one is CC1CCc2c(nc(CN3C(=O)C4(CNC4)c4ccc(F)cc43)n2CCCC(F)(F)F)C1.
What is the InChIKey of 6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one?
The InChIKey is IUTUUPBUMMKOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O/c1-14-3-6-18-17(9-14)29-20(30(18)8-2-7-23(25,26)27)11-31-19-10-15(24)4-5-16(19)22(21(31)32)12-28-13-22/h4-5,10,14,28H,2-3,6-9,11-13H2,1H3.
What are the key properties of 6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one?
6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one has a molecular weight of 450.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one is sourced from PubChem (CID 139499906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).