1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one

C14H15F3N6O — CID 56600334

IUPAC1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
SMILESCN1CCN(Cc2nnnn2-c2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C14H15F3N6O/c1-21-5-6-22(9-13(21)24)8-12-18-19-20-23(12)11-4-2-3-10(7-11)14(15,16)17/h2-4,7H,5-6,8-9H2,1H3
InChIKeyDJXFTSOIVPCSRB-UHFFFAOYSA-N
MW340.31 g/mol
LogP0.96
Rot. Bonds3

About 1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one

1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one (PubChem CID 56600334) has the molecular formula C14H15F3N6O and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
PubChem CID56600334
Molecular FormulaC14H15F3N6O
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
SMILESCN1CCN(Cc2nnnn2-c2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C14H15F3N6O/c1-21-5-6-22(9-13(21)24)8-12-18-19-20-23(12)11-4-2-3-10(7-11)14(15,16)17/h2-4,7H,5-6,8-9H2,1H3
InChIKeyDJXFTSOIVPCSRB-UHFFFAOYSA-N
XLogP0.96
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The IUPAC name of 1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one (CID 56600334) is 1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The canonical SMILES for 1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one is CN1CCN(Cc2nnnn2-c2cccc(C(F)(F)F)c2)CC1=O.
What is the InChIKey of 1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The InChIKey is DJXFTSOIVPCSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N6O/c1-21-5-6-22(9-13(21)24)8-12-18-19-20-23(12)11-4-2-3-10(7-11)14(15,16)17/h2-4,7H,5-6,8-9H2,1H3.
What are the key properties of 1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one has a molecular weight of 340.31 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one is sourced from PubChem (CID 56600334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).