1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one

C16H17F3N4O3 — CID 135102768

IUPAC1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
SMILESCOc1ccc(CN2CCN(Cc3nc(C(F)(F)F)no3)CC2=O)cc1
InChIInChI=1S/C16H17F3N4O3/c1-25-12-4-2-11(3-5-12)8-23-7-6-22(10-14(23)24)9-13-20-15(21-26-13)16(17,18)19/h2-5H,6-10H2,1H3
InChIKeyQKWKBSWJWZRLEI-UHFFFAOYSA-N
MW370.33 g/mol
LogP1.94
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one

1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one (PubChem CID 135102768) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
PubChem CID135102768
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
SMILESCOc1ccc(CN2CCN(Cc3nc(C(F)(F)F)no3)CC2=O)cc1
InChIInChI=1S/C16H17F3N4O3/c1-25-12-4-2-11(3-5-12)8-23-7-6-22(10-14(23)24)9-13-20-15(21-26-13)16(17,18)19/h2-5H,6-10H2,1H3
InChIKeyQKWKBSWJWZRLEI-UHFFFAOYSA-N
XLogP1.94
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one (CID 135102768) is 1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one is COc1ccc(CN2CCN(Cc3nc(C(F)(F)F)no3)CC2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The InChIKey is QKWKBSWJWZRLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-25-12-4-2-11(3-5-12)8-23-7-6-22(10-14(23)24)9-13-20-15(21-26-13)16(17,18)19/h2-5H,6-10H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one has a molecular weight of 370.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one is sourced from PubChem (CID 135102768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).