3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide

C27H24F3N5O — CID 139406785

IUPAC3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide
SMILESNC(=O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C27H24F3N5O/c28-27(29,30)23-7-5-20(6-8-23)25-16-35(34-33-25)24-14-21(13-22(15-24)26(31)36)18-3-1-17(2-4-18)19-9-11-32-12-10-19/h1-8,13-16,19,32H,9-12H2,(H2,31,36)
InChIKeyWFFRIVNDGHNCSL-UHFFFAOYSA-N
MW491.52 g/mol
LogP5.19
Rot. Bonds5

About 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide

3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide (PubChem CID 139406785) has the molecular formula C27H24F3N5O and a molecular weight of 491.52 g/mol. Its IUPAC name is 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide.

Molecular Properties

Compound Name3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide
PubChem CID139406785
Molecular FormulaC27H24F3N5O
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Name3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide
SMILESNC(=O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C27H24F3N5O/c28-27(29,30)23-7-5-20(6-8-23)25-16-35(34-33-25)24-14-21(13-22(15-24)26(31)36)18-3-1-17(2-4-18)19-9-11-32-12-10-19/h1-8,13-16,19,32H,9-12H2,(H2,31,36)
InChIKeyWFFRIVNDGHNCSL-UHFFFAOYSA-N
XLogP5.19
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide?
The IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide (CID 139406785) is 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide.
What is the SMILES notation for 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide?
The canonical SMILES for 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide is NC(=O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide?
The InChIKey is WFFRIVNDGHNCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O/c28-27(29,30)23-7-5-20(6-8-23)25-16-35(34-33-25)24-14-21(13-22(15-24)26(31)36)18-3-1-17(2-4-18)19-9-11-32-12-10-19/h1-8,13-16,19,32H,9-12H2,(H2,31,36).
What are the key properties of 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide?
3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide has a molecular weight of 491.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzamide is sourced from PubChem (CID 139406785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).