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

C25H23F4N3O2S — CID 73349253

IUPAC2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide
SMILESCC(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H23F4N3O2S/c1-17(14-31-35(33,34)16-25(27,28)29)24(18-5-3-2-4-6-18)19-7-12-23-20(13-19)15-30-32(23)22-10-8-21(26)9-11-22/h2-13,15,17,24,31H,14,16H2,1H3/t17?,24-/m0/s1
InChIKeyIEXDCWRFIVVYQY-UCSBTNPJSA-N
MW505.54 g/mol
LogP5.41
Rot. Bonds8

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

2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide (PubChem CID 73349253) has the molecular formula C25H23F4N3O2S and a molecular weight of 505.54 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide
PubChem CID73349253
Molecular FormulaC25H23F4N3O2S
Molecular Weight505.54 g/mol
Exact Mass505.14
IUPAC Name2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide
SMILESCC(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H23F4N3O2S/c1-17(14-31-35(33,34)16-25(27,28)29)24(18-5-3-2-4-6-18)19-7-12-23-20(13-19)15-30-32(23)22-10-8-21(26)9-11-22/h2-13,15,17,24,31H,14,16H2,1H3/t17?,24-/m0/s1
InChIKeyIEXDCWRFIVVYQY-UCSBTNPJSA-N
XLogP5.41
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide (CID 73349253) is 2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide is CC(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide?
The InChIKey is IEXDCWRFIVVYQY-UCSBTNPJSA-N. The full InChI is InChI=1S/C25H23F4N3O2S/c1-17(14-31-35(33,34)16-25(27,28)29)24(18-5-3-2-4-6-18)19-7-12-23-20(13-19)15-30-32(23)22-10-8-21(26)9-11-22/h2-13,15,17,24,31H,14,16H2,1H3/t17?,24-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide?
2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide has a molecular weight of 505.54 g/mol, XLogP of 5.41, 8 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-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide is sourced from PubChem (CID 73349253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).