(4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

C26H24F3N5O — CID 50814818

IUPAC(4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(Cc5ccccc5)CC4)nc3n2)cc1
InChIInChI=1S/C26H24F3N5O/c1-17-7-9-20(10-8-17)21-16-22(26(27,28)29)34-25(30-21)31-23(32-34)24(35)33-13-11-19(12-14-33)15-18-5-3-2-4-6-18/h2-10,16,19H,11-15H2,1H3
InChIKeyDRMSPHDUULREKB-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.21
Rot. Bonds4

About (4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

(4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 50814818) has the molecular formula C26H24F3N5O and a molecular weight of 479.51 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID50814818
Molecular FormulaC26H24F3N5O
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name(4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(Cc5ccccc5)CC4)nc3n2)cc1
InChIInChI=1S/C26H24F3N5O/c1-17-7-9-20(10-8-17)21-16-22(26(27,28)29)34-25(30-21)31-23(32-34)24(35)33-13-11-19(12-14-33)15-18-5-3-2-4-6-18/h2-10,16,19H,11-15H2,1H3
InChIKeyDRMSPHDUULREKB-UHFFFAOYSA-N
XLogP5.21
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (CID 50814818) is (4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(Cc5ccccc5)CC4)nc3n2)cc1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is DRMSPHDUULREKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O/c1-17-7-9-20(10-8-17)21-16-22(26(27,28)29)34-25(30-21)31-23(32-34)24(35)33-13-11-19(12-14-33)15-18-5-3-2-4-6-18/h2-10,16,19H,11-15H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 479.51 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 50814818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).