N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide

C34H32F5N3O2S — CID 67200470

IUPACN-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCc1ccccc1F)S(=O)(=O)Cc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C34H32F5N3O2S/c1-22-29-19-40-42(28-14-12-27(35)13-15-28)32(29)18-24-10-11-25(33(22)24)20-41(17-16-23-6-3-5-9-31(23)36)45(43,44)21-26-7-2-4-8-30(26)34(37,38)39/h2-9,12-15,18-19,22,25,40H,10-11,16-17,20-21H2,1H3/t22-,25+/m0/s1
InChIKeyJZKLVCUABAGJFR-WIOPSUGQSA-N
MW641.71 g/mol
LogP7.51
Rot. Bonds9

About N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide

N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 67200470) has the molecular formula C34H32F5N3O2S and a molecular weight of 641.71 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID67200470
Molecular FormulaC34H32F5N3O2S
Molecular Weight641.71 g/mol
Exact Mass641.21
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCc1ccccc1F)S(=O)(=O)Cc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C34H32F5N3O2S/c1-22-29-19-40-42(28-14-12-27(35)13-15-28)32(29)18-24-10-11-25(33(22)24)20-41(17-16-23-6-3-5-9-31(23)36)45(43,44)21-26-7-2-4-8-30(26)34(37,38)39/h2-9,12-15,18-19,22,25,40H,10-11,16-17,20-21H2,1H3/t22-,25+/m0/s1
InChIKeyJZKLVCUABAGJFR-WIOPSUGQSA-N
XLogP7.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.71
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide (CID 67200470) is N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCc1ccccc1F)S(=O)(=O)Cc1ccccc1C(F)(F)F)CC2.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is JZKLVCUABAGJFR-WIOPSUGQSA-N. The full InChI is InChI=1S/C34H32F5N3O2S/c1-22-29-19-40-42(28-14-12-27(35)13-15-28)32(29)18-24-10-11-25(33(22)24)20-41(17-16-23-6-3-5-9-31(23)36)45(43,44)21-26-7-2-4-8-30(26)34(37,38)39/h2-9,12-15,18-19,22,25,40H,10-11,16-17,20-21H2,1H3/t22-,25+/m0/s1.
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide?
N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 641.71 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 67200470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).