N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide

C26H29F3N4O4S — CID 58071686

IUPACN-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C26H29F3N4O4S/c1-16-22(14-23(34)32-38(36,37)25(3,4)5)17(2)33(31-16)15-18-6-12-21(13-7-18)30-24(35)19-8-10-20(11-9-19)26(27,28)29/h6-13H,14-15H2,1-5H3,(H,30,35)(H,32,34)
InChIKeyKJGTVPMULQSREB-UHFFFAOYSA-N
MW550.60 g/mol
LogP4.61
Rot. Bonds7

About N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide

N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 58071686) has the molecular formula C26H29F3N4O4S and a molecular weight of 550.60 g/mol. Its IUPAC name is N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID58071686
Molecular FormulaC26H29F3N4O4S
Molecular Weight550.60 g/mol
Exact Mass550.19
IUPAC NameN-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C26H29F3N4O4S/c1-16-22(14-23(34)32-38(36,37)25(3,4)5)17(2)33(31-16)15-18-6-12-21(13-7-18)30-24(35)19-8-10-20(11-9-19)26(27,28)29/h6-13H,14-15H2,1-5H3,(H,30,35)(H,32,34)
InChIKeyKJGTVPMULQSREB-UHFFFAOYSA-N
XLogP4.61
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide (CID 58071686) is N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide is Cc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is KJGTVPMULQSREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4S/c1-16-22(14-23(34)32-38(36,37)25(3,4)5)17(2)33(31-16)15-18-6-12-21(13-7-18)30-24(35)19-8-10-20(11-9-19)26(27,28)29/h6-13H,14-15H2,1-5H3,(H,30,35)(H,32,34).
What are the key properties of N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide?
N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 550.60 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-(tert-butylsulfonylamino)-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 58071686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).