3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide

C28H30F3N7O — CID 58366340

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CCN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H30F3N7O/c1-18-6-7-21(14-26(18)38-17-25(34-35-38)24-16-32-36(3)19(24)2)27(39)33-23-13-20(8-11-37-9-4-5-10-37)12-22(15-23)28(29,30)31/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,33,39)
InChIKeyPYSVTMDRXVNHGY-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.19
Rot. Bonds7

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366340) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366340
Molecular FormulaC28H30F3N7O
Molecular Weight537.59 g/mol
Exact Mass537.25
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CCN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H30F3N7O/c1-18-6-7-21(14-26(18)38-17-25(34-35-38)24-16-32-36(3)19(24)2)27(39)33-23-13-20(8-11-37-9-4-5-10-37)12-22(15-23)28(29,30)31/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,33,39)
InChIKeyPYSVTMDRXVNHGY-UHFFFAOYSA-N
XLogP5.19
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366340) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CCN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PYSVTMDRXVNHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O/c1-18-6-7-21(14-26(18)38-17-25(34-35-38)24-16-32-36(3)19(24)2)27(39)33-23-13-20(8-11-37-9-4-5-10-37)12-22(15-23)28(29,30)31/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,33,39).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 537.59 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).