5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide

C23H27N5O — CID 166398627

IUPAC5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
SMILESCc1ccc(-c2cn(CC3CCNC3(C)C)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C23H27N5O/c1-16-9-10-17(13-20(16)22(29)25-19-7-5-4-6-8-19)21-15-28(27-26-21)14-18-11-12-24-23(18,2)3/h4-10,13,15,18,24H,11-12,14H2,1-3H3,(H,25,29)
InChIKeyFYEGNMYDKROUOJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.89
Rot. Bonds5

About 5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide

5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide (PubChem CID 166398627) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
PubChem CID166398627
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
SMILESCc1ccc(-c2cn(CC3CCNC3(C)C)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C23H27N5O/c1-16-9-10-17(13-20(16)22(29)25-19-7-5-4-6-8-19)21-15-28(27-26-21)14-18-11-12-24-23(18,2)3/h4-10,13,15,18,24H,11-12,14H2,1-3H3,(H,25,29)
InChIKeyFYEGNMYDKROUOJ-UHFFFAOYSA-N
XLogP3.89
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The IUPAC name of 5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide (CID 166398627) is 5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide.
What is the SMILES notation for 5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The canonical SMILES for 5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide is Cc1ccc(-c2cn(CC3CCNC3(C)C)nn2)cc1C(=O)Nc1ccccc1.
What is the InChIKey of 5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The InChIKey is FYEGNMYDKROUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-16-9-10-17(13-20(16)22(29)25-19-7-5-4-6-8-19)21-15-28(27-26-21)14-18-11-12-24-23(18,2)3/h4-10,13,15,18,24H,11-12,14H2,1-3H3,(H,25,29).
What are the key properties of 5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide has a molecular weight of 389.50 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide is sourced from PubChem (CID 166398627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).