N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide

C34H31F6N5O6S2 — CID 135698351

IUPACN-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
SMILESCCCOc1ccc(N(S(=O)(=O)c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C34H31F6N5O6S2/c1-3-16-51-28-15-14-24(19-27(28)30-42-32(46)29-20(2)41-31(44(29)43-30)21-8-4-5-9-21)45(52(47,48)25-12-6-10-22(17-25)33(35,36)37)53(49,50)26-13-7-11-23(18-26)34(38,39)40/h6-7,10-15,17-19,21H,3-5,8-9,16H2,1-2H3,(H,42,43,46)
InChIKeyCALQOBGLCDXEQK-UHFFFAOYSA-N
MW783.77 g/mol
LogP7.46
Rot. Bonds10

About N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide

N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide (PubChem CID 135698351) has the molecular formula C34H31F6N5O6S2 and a molecular weight of 783.77 g/mol. Its IUPAC name is N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
PubChem CID135698351
Molecular FormulaC34H31F6N5O6S2
Molecular Weight783.77 g/mol
Exact Mass783.16
IUPAC NameN-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
SMILESCCCOc1ccc(N(S(=O)(=O)c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C34H31F6N5O6S2/c1-3-16-51-28-15-14-24(19-27(28)30-42-32(46)29-20(2)41-31(44(29)43-30)21-8-4-5-9-21)45(52(47,48)25-12-6-10-22(17-25)33(35,36)37)53(49,50)26-13-7-11-23(18-26)34(38,39)40/h6-7,10-15,17-19,21H,3-5,8-9,16H2,1-2H3,(H,42,43,46)
InChIKeyCALQOBGLCDXEQK-UHFFFAOYSA-N
XLogP7.46
TPSA143.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.77
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
The IUPAC name of N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide (CID 135698351) is N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide is CCCOc1ccc(N(S(=O)(=O)c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
The InChIKey is CALQOBGLCDXEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F6N5O6S2/c1-3-16-51-28-15-14-24(19-27(28)30-42-32(46)29-20(2)41-31(44(29)43-30)21-8-4-5-9-21)45(52(47,48)25-12-6-10-22(17-25)33(35,36)37)53(49,50)26-13-7-11-23(18-26)34(38,39)40/h6-7,10-15,17-19,21H,3-5,8-9,16H2,1-2H3,(H,42,43,46).
What are the key properties of N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide has a molecular weight of 783.77 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 135698351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).