2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide

C28H21F5N6O4S — CID 86275951

IUPAC2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide
SMILESCn1nc(C(F)(F)C(N)=O)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H21F5N6O4S/c1-38-22(14-25(36-38)27(29,30)26(34)40)21-11-8-18(17-4-3-5-20(12-17)44(2,41)42)13-23(21)39-24(15-35-37-39)16-6-9-19(10-7-16)43-28(31,32)33/h3-15H,1-2H3,(H2,34,40)
InChIKeyLJXDVFRGLZZODJ-UHFFFAOYSA-N
MW632.57 g/mol
LogP4.88
Rot. Bonds8

About 2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide

2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide (PubChem CID 86275951) has the molecular formula C28H21F5N6O4S and a molecular weight of 632.57 g/mol. Its IUPAC name is 2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide
PubChem CID86275951
Molecular FormulaC28H21F5N6O4S
Molecular Weight632.57 g/mol
Exact Mass632.13
IUPAC Name2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide
SMILESCn1nc(C(F)(F)C(N)=O)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H21F5N6O4S/c1-38-22(14-25(36-38)27(29,30)26(34)40)21-11-8-18(17-4-3-5-20(12-17)44(2,41)42)13-23(21)39-24(15-35-37-39)16-6-9-19(10-7-16)43-28(31,32)33/h3-15H,1-2H3,(H2,34,40)
InChIKeyLJXDVFRGLZZODJ-UHFFFAOYSA-N
XLogP4.88
TPSA134.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide (CID 86275951) is 2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide is Cn1nc(C(F)(F)C(N)=O)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide?
The InChIKey is LJXDVFRGLZZODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N6O4S/c1-38-22(14-25(36-38)27(29,30)26(34)40)21-11-8-18(17-4-3-5-20(12-17)44(2,41)42)13-23(21)39-24(15-35-37-39)16-6-9-19(10-7-16)43-28(31,32)33/h3-15H,1-2H3,(H2,34,40).
What are the key properties of 2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide?
2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide has a molecular weight of 632.57 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 86275951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).