2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one

C22H21F3N4O2 — CID 137299269

IUPAC2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(c2nn(Cc3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)18-8-6-17(7-9-18)20(30)28-12-10-16(11-13-28)19-26-21(31)29(27-19)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,26,27,31)
InChIKeyXORLZOCIKBRLOA-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.66
Rot. Bonds4

About 2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one

2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299269) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299269
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(c2nn(Cc3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)18-8-6-17(7-9-18)20(30)28-12-10-16(11-13-28)19-26-21(31)29(27-19)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,26,27,31)
InChIKeyXORLZOCIKBRLOA-UHFFFAOYSA-N
XLogP3.66
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299269) is 2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is O=C(c1ccc(C(F)(F)F)cc1)N1CCC(c2nn(Cc3ccccc3)c(=O)[nH]2)CC1.
What is the InChIKey of 2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is XORLZOCIKBRLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)18-8-6-17(7-9-18)20(30)28-12-10-16(11-13-28)19-26-21(31)29(27-19)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,26,27,31).
What are the key properties of 2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 430.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).