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

C25H24ClF3N6O2 — CID 58366742

IUPAC4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-propyl-5-(trifluoromethyl)phenyl]benzamide
SMILESCCCc1cc(C(F)(F)F)cc(NC(=O)c2ccc(Cl)c(-n3cc(-c4cnn(C)c4C)nn3)c2)c1OC
InChIInChI=1S/C25H24ClF3N6O2/c1-5-6-15-9-17(25(27,28)29)11-20(23(15)37-4)31-24(36)16-7-8-19(26)22(10-16)35-13-21(32-33-35)18-12-30-34(3)14(18)2/h7-13H,5-6H2,1-4H3,(H,31,36)
InChIKeyACEFXVNVPPFOEO-UHFFFAOYSA-N
MW532.95 g/mol
LogP5.86
Rot. Bonds7

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-propyl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366742) has the molecular formula C25H24ClF3N6O2 and a molecular weight of 532.95 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-propyl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-propyl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366742
Molecular FormulaC25H24ClF3N6O2
Molecular Weight532.95 g/mol
Exact Mass532.16
IUPAC Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-propyl-5-(trifluoromethyl)phenyl]benzamide
SMILESCCCc1cc(C(F)(F)F)cc(NC(=O)c2ccc(Cl)c(-n3cc(-c4cnn(C)c4C)nn3)c2)c1OC
InChIInChI=1S/C25H24ClF3N6O2/c1-5-6-15-9-17(25(27,28)29)11-20(23(15)37-4)31-24(36)16-7-8-19(26)22(10-16)35-13-21(32-33-35)18-12-30-34(3)14(18)2/h7-13H,5-6H2,1-4H3,(H,31,36)
InChIKeyACEFXVNVPPFOEO-UHFFFAOYSA-N
XLogP5.86
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 55.86
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
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
N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25172651

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-propyl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-propyl-5-(trifluoromethyl)phenyl]benzamide (CID 58366742) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-propyl-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-propyl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-propyl-5-(trifluoromethyl)phenyl]benzamide is CCCc1cc(C(F)(F)F)cc(NC(=O)c2ccc(Cl)c(-n3cc(-c4cnn(C)c4C)nn3)c2)c1OC.
What is the InChIKey of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-propyl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ACEFXVNVPPFOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O2/c1-5-6-15-9-17(25(27,28)29)11-20(23(15)37-4)31-24(36)16-7-8-19(26)22(10-16)35-13-21(32-33-35)18-12-30-34(3)14(18)2/h7-13H,5-6H2,1-4H3,(H,31,36).
What are the key properties of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-propyl-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-propyl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 532.95 g/mol, XLogP of 5.86, 7 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-propyl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).