2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide

C27H20Cl2F2N6O3S — CID 86276079

IUPAC2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide
SMILESCn1nc(C(F)(F)C(N)=O)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H20Cl2F2N6O3S/c1-36-22(13-25(34-36)27(30,31)26(32)38)20-8-6-16(15-4-3-5-18(10-15)41(2,39)40)11-23(20)37-24(14-33-35-37)19-9-7-17(28)12-21(19)29/h3-14H,1-2H3,(H2,32,38)
InChIKeyAVMKDNPCLDZPFF-UHFFFAOYSA-N
MW617.47 g/mol
LogP5.29
Rot. Bonds7

About 2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide

2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide (PubChem CID 86276079) has the molecular formula C27H20Cl2F2N6O3S and a molecular weight of 617.47 g/mol. Its IUPAC name is 2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide
PubChem CID86276079
Molecular FormulaC27H20Cl2F2N6O3S
Molecular Weight617.47 g/mol
Exact Mass616.07
IUPAC Name2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide
SMILESCn1nc(C(F)(F)C(N)=O)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H20Cl2F2N6O3S/c1-36-22(13-25(34-36)27(30,31)26(32)38)20-8-6-16(15-4-3-5-18(10-15)41(2,39)40)11-23(20)37-24(14-33-35-37)19-9-7-17(28)12-21(19)29/h3-14H,1-2H3,(H2,32,38)
InChIKeyAVMKDNPCLDZPFF-UHFFFAOYSA-N
XLogP5.29
TPSA125.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide
CID 163821846
1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 86276115
3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one
CID 148579770
3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide
CID 86276028
1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one
CID 147210496
4-[5-[2-chloro-4-(3-chlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 71150213
5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 90446963
1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole
CID 122616833
1-[5-[4-bromo-2-[5-[6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoropropan-2-one
CID 123587984
5-(4-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 90447108
5-(4-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)-2-[5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 86298056
5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate
CID 162017998

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide?
The IUPAC name of 2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide (CID 86276079) is 2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide.
What is the SMILES notation for 2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide?
The canonical SMILES for 2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide is Cn1nc(C(F)(F)C(N)=O)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide?
The InChIKey is AVMKDNPCLDZPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2F2N6O3S/c1-36-22(13-25(34-36)27(30,31)26(32)38)20-8-6-16(15-4-3-5-18(10-15)41(2,39)40)11-23(20)37-24(14-33-35-37)19-9-7-17(28)12-21(19)29/h3-14H,1-2H3,(H2,32,38).
What are the key properties of 2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide?
2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide has a molecular weight of 617.47 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 86276079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).