2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide

C28H29F4N3O3S — CID 67199544

IUPAC2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide
SMILESC[C@@H]1C2=C(CC[C@@H]2CN(CCc2ccc(O)cc2)S(=O)(=O)CC(F)(F)F)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C28H29F4N3O3S/c1-18-25-15-33-35(23-8-6-22(29)7-9-23)26(25)14-20-4-5-21(27(18)20)16-34(39(37,38)17-28(30,31)32)13-12-19-2-10-24(36)11-3-19/h2-3,6-11,15,18,21,36H,4-5,12-14,16-17H2,1H3/t18-,21+/m0/s1
InChIKeyMXLVNOMJJIHXCU-GHTZIAJQSA-N
MW563.62 g/mol
LogP5.52
Rot. Bonds8

About 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide

2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide (PubChem CID 67199544) has the molecular formula C28H29F4N3O3S and a molecular weight of 563.62 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide
PubChem CID67199544
Molecular FormulaC28H29F4N3O3S
Molecular Weight563.62 g/mol
Exact Mass563.19
IUPAC Name2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide
SMILESC[C@@H]1C2=C(CC[C@@H]2CN(CCc2ccc(O)cc2)S(=O)(=O)CC(F)(F)F)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C28H29F4N3O3S/c1-18-25-15-33-35(23-8-6-22(29)7-9-23)26(25)14-20-4-5-21(27(18)20)16-34(39(37,38)17-28(30,31)32)13-12-19-2-10-24(36)11-3-19/h2-3,6-11,15,18,21,36H,4-5,12-14,16-17H2,1H3/t18-,21+/m0/s1
InChIKeyMXLVNOMJJIHXCU-GHTZIAJQSA-N
XLogP5.52
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide (CID 67199544) is 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide is C[C@@H]1C2=C(CC[C@@H]2CN(CCc2ccc(O)cc2)S(=O)(=O)CC(F)(F)F)Cc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide?
The InChIKey is MXLVNOMJJIHXCU-GHTZIAJQSA-N. The full InChI is InChI=1S/C28H29F4N3O3S/c1-18-25-15-33-35(23-8-6-22(29)7-9-23)26(25)14-20-4-5-21(27(18)20)16-34(39(37,38)17-28(30,31)32)13-12-19-2-10-24(36)11-3-19/h2-3,6-11,15,18,21,36H,4-5,12-14,16-17H2,1H3/t18-,21+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide?
2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide has a molecular weight of 563.62 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide is sourced from PubChem (CID 67199544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).