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

C26H26ClF3N6O — CID 58366365

IUPAC4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(-c2cn(-c3cc(C(=O)Nc4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C
InChIInChI=1S/C26H26ClF3N6O/c1-15(2)5-6-17-9-19(26(28,29)30)12-20(10-17)32-25(37)18-7-8-22(27)24(11-18)36-14-23(33-34-36)21-13-31-35(4)16(21)3/h7-15H,5-6H2,1-4H3,(H,32,37)
InChIKeyUWVNBHUMRLFLIF-UHFFFAOYSA-N
MW530.98 g/mol
LogP6.49
Rot. Bonds7

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366365) has the molecular formula C26H26ClF3N6O and a molecular weight of 530.98 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366365
Molecular FormulaC26H26ClF3N6O
Molecular Weight530.98 g/mol
Exact Mass530.18
IUPAC Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(-c2cn(-c3cc(C(=O)Nc4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C
InChIInChI=1S/C26H26ClF3N6O/c1-15(2)5-6-17-9-19(26(28,29)30)12-20(10-17)32-25(37)18-7-8-22(27)24(11-18)36-14-23(33-34-36)21-13-31-35(4)16(21)3/h7-15H,5-6H2,1-4H3,(H,32,37)
InChIKeyUWVNBHUMRLFLIF-UHFFFAOYSA-N
XLogP6.49
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.98
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366365) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[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-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide is Cc1c(-c2cn(-c3cc(C(=O)Nc4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C.
What is the InChIKey of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UWVNBHUMRLFLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O/c1-15(2)5-6-17-9-19(26(28,29)30)12-20(10-17)32-25(37)18-7-8-22(27)24(11-18)36-14-23(33-34-36)21-13-31-35(4)16(21)3/h7-15H,5-6H2,1-4H3,(H,32,37).
What are the key properties of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 530.98 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).