2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one

C22H23F3N4O2 — CID 137299306

IUPAC2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C22H23F3N4O2/c1-31-19-8-6-18(7-9-19)29-21(30)26-20(27-29)16-10-12-28(13-11-16)14-15-2-4-17(5-3-15)22(23,24)25/h2-9,16H,10-14H2,1H3,(H,26,27,30)
InChIKeyPFJNMBOCHGOBHD-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.97
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one

2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299306) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299306
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C22H23F3N4O2/c1-31-19-8-6-18(7-9-19)29-21(30)26-20(27-29)16-10-12-28(13-11-16)14-15-2-4-17(5-3-15)22(23,24)25/h2-9,16H,10-14H2,1H3,(H,26,27,30)
InChIKeyPFJNMBOCHGOBHD-UHFFFAOYSA-N
XLogP3.97
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299306) is 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is PFJNMBOCHGOBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-31-19-8-6-18(7-9-19)29-21(30)26-20(27-29)16-10-12-28(13-11-16)14-15-2-4-17(5-3-15)22(23,24)25/h2-9,16H,10-14H2,1H3,(H,26,27,30).
What are the key properties of 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 432.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).