4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide

C27H28ClF3N6O2 — CID 58366394

IUPAC4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C27H28ClF3N6O2/c1-15(2)6-7-17-10-19(27(29,30)31)12-22(25(17)39-5)33-26(38)18-8-9-21(28)24(11-18)37-14-23(34-35-37)20-13-32-36(4)16(20)3/h8-15H,6-7H2,1-5H3,(H,33,38)
InChIKeyXOGCWCAZCJGIHR-UHFFFAOYSA-N
MW561.01 g/mol
LogP6.50
Rot. Bonds8

About 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366394) has the molecular formula C27H28ClF3N6O2 and a molecular weight of 561.01 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366394
Molecular FormulaC27H28ClF3N6O2
Molecular Weight561.01 g/mol
Exact Mass560.19
IUPAC Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C27H28ClF3N6O2/c1-15(2)6-7-17-10-19(27(29,30)31)12-22(25(17)39-5)33-26(38)18-8-9-21(28)24(11-18)37-14-23(34-35-37)20-13-32-36(4)16(20)3/h8-15H,6-7H2,1-5H3,(H,33,38)
InChIKeyXOGCWCAZCJGIHR-UHFFFAOYSA-N
XLogP6.50
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.01
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 134138877
US20230348426, Example 629
CID 169319068
N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 134133543
N-[4-(2-aminoethoxy)-3-(4-chloro-2-methylpyrazol-3-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 24888598
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 25169765
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 25169766
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 25169767
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 25169768
4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]benzamide
CID 25169983
4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]benzamide
CID 25169984
N-[3-[(tert-butylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25169985
N-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25172262

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366394) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide is COc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XOGCWCAZCJGIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O2/c1-15(2)6-7-17-10-19(27(29,30)31)12-22(25(17)39-5)33-26(38)18-8-9-21(28)24(11-18)37-14-23(34-35-37)20-13-32-36(4)16(20)3/h8-15H,6-7H2,1-5H3,(H,33,38).
What are the key properties of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 561.01 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).