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

C20H20F2N4O2 — CID 166303990

IUPAC5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide
SMILESCc1ccc(-c2cn(CCC(F)(F)CO)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C20H20F2N4O2/c1-14-7-8-15(11-17(14)19(28)23-16-5-3-2-4-6-16)18-12-26(25-24-18)10-9-20(21,22)13-27/h2-8,11-12,27H,9-10,13H2,1H3,(H,23,28)
InChIKeyUQQCDOCDOPCPGA-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.52
Rot. Bonds7

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

5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide (PubChem CID 166303990) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is 5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide
PubChem CID166303990
Molecular FormulaC20H20F2N4O2
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide
SMILESCc1ccc(-c2cn(CCC(F)(F)CO)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C20H20F2N4O2/c1-14-7-8-15(11-17(14)19(28)23-16-5-3-2-4-6-16)18-12-26(25-24-18)10-9-20(21,22)13-27/h2-8,11-12,27H,9-10,13H2,1H3,(H,23,28)
InChIKeyUQQCDOCDOPCPGA-UHFFFAOYSA-N
XLogP3.52
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide?
The IUPAC name of 5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide (CID 166303990) is 5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide.
What is the SMILES notation for 5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide?
The canonical SMILES for 5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide is Cc1ccc(-c2cn(CCC(F)(F)CO)nn2)cc1C(=O)Nc1ccccc1.
What is the InChIKey of 5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide?
The InChIKey is UQQCDOCDOPCPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2/c1-14-7-8-15(11-17(14)19(28)23-16-5-3-2-4-6-16)18-12-26(25-24-18)10-9-20(21,22)13-27/h2-8,11-12,27H,9-10,13H2,1H3,(H,23,28).
What are the key properties of 5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide?
5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide has a molecular weight of 386.40 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide is sourced from PubChem (CID 166303990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).