2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide

C23H25F4N3O2S — CID 89270416

IUPAC2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide
SMILESC=C(CNS(=O)(=O)CC(F)(F)F)C(CC(C)C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H25F4N3O2S/c1-15(2)10-21(16(3)12-29-33(31,32)14-23(25,26)27)17-4-9-22-18(11-17)13-28-30(22)20-7-5-19(24)6-8-20/h4-9,11,13,15,21,29H,3,10,12,14H2,1-2H3
InChIKeyQYZLWFSXFCEFSK-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.33
Rot. Bonds9

About 2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide

2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide (PubChem CID 89270416) has the molecular formula C23H25F4N3O2S and a molecular weight of 483.53 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide
PubChem CID89270416
Molecular FormulaC23H25F4N3O2S
Molecular Weight483.53 g/mol
Exact Mass483.16
IUPAC Name2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide
SMILESC=C(CNS(=O)(=O)CC(F)(F)F)C(CC(C)C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H25F4N3O2S/c1-15(2)10-21(16(3)12-29-33(31,32)14-23(25,26)27)17-4-9-22-18(11-17)13-28-30(22)20-7-5-19(24)6-8-20/h4-9,11,13,15,21,29H,3,10,12,14H2,1-2H3
InChIKeyQYZLWFSXFCEFSK-UHFFFAOYSA-N
XLogP5.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]ethanesulfonamide
CID 74372625
1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
CID 24936450
1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea
CID 68706316
1-(1,3-dihydroxypropan-2-yl)-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
CID 68705230
3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-prop-1-en-2-ylpropan-1-amine
CID 143670879
1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea
CID 87544376
2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
CID 68707640
3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide
CID 59252835
4,4,4-trifluoro-N-[[1-(4-fluorophenyl)indazol-5-yl]methyl]-2-methylbutanamide
CID 46842969
N-[1-(4-ethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2,2-trifluoroacetamide
CID 74388636
2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid
CID 174601440
N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide
CID 59252893

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide (CID 89270416) is 2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide is C=C(CNS(=O)(=O)CC(F)(F)F)C(CC(C)C)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide?
The InChIKey is QYZLWFSXFCEFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O2S/c1-15(2)10-21(16(3)12-29-33(31,32)14-23(25,26)27)17-4-9-22-18(11-17)13-28-30(22)20-7-5-19(24)6-8-20/h4-9,11,13,15,21,29H,3,10,12,14H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide?
2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide has a molecular weight of 483.53 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide is sourced from PubChem (CID 89270416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).