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

C28H30F3N7O2 — CID 58366541

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H30F3N7O2/c1-18-6-7-20(12-26(18)38-17-25(34-35-38)24-16-32-36(3)19(24)2)27(39)33-22-13-21(28(29,30)31)14-23(15-22)40-11-10-37-8-4-5-9-37/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,33,39)
InChIKeyAEYCHBNWPXJLOF-UHFFFAOYSA-N
MW553.59 g/mol
LogP5.03
Rot. Bonds8

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366541) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366541
Molecular FormulaC28H30F3N7O2
Molecular Weight553.59 g/mol
Exact Mass553.24
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H30F3N7O2/c1-18-6-7-20(12-26(18)38-17-25(34-35-38)24-16-32-36(3)19(24)2)27(39)33-22-13-21(28(29,30)31)14-23(15-22)40-11-10-37-8-4-5-9-37/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,33,39)
InChIKeyAEYCHBNWPXJLOF-UHFFFAOYSA-N
XLogP5.03
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-ylethoxy)-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-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide (CID 58366541) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)-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-ylethoxy)-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-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(OCCN3CCCC3)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-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AEYCHBNWPXJLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-18-6-7-20(12-26(18)38-17-25(34-35-38)24-16-32-36(3)19(24)2)27(39)33-22-13-21(28(29,30)31)14-23(15-22)40-11-10-37-8-4-5-9-37/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-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 553.59 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).