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

C21H19F3N4O3 — CID 91810087

IUPAC4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)31-17-8-6-15(7-9-17)19(29)27-12-10-14(11-13-27)18-25-26-20(30)28(18)16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H,26,30)
InChIKeyROOJRPODMIXXBH-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.48
Rot. Bonds4

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

4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91810087) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91810087
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)31-17-8-6-15(7-9-17)19(29)27-12-10-14(11-13-27)18-25-26-20(30)28(18)16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H,26,30)
InChIKeyROOJRPODMIXXBH-UHFFFAOYSA-N
XLogP3.48
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91810087) is 4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is ROOJRPODMIXXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)31-17-8-6-15(7-9-17)19(29)27-12-10-14(11-13-27)18-25-26-20(30)28(18)16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H,26,30).
What are the key properties of 4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 432.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91810087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).