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

C15H17F3N6O — CID 56600140

IUPAC1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
SMILESCC1C(=O)N(C)CCN1Cc1nnnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N6O/c1-10-14(25)22(2)6-7-23(10)9-13-19-20-21-24(13)12-5-3-4-11(8-12)15(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyZLFWZZFNTBJXNQ-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.34
Rot. Bonds3

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

1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one (PubChem CID 56600140) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is 1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
PubChem CID56600140
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
SMILESCC1C(=O)N(C)CCN1Cc1nnnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N6O/c1-10-14(25)22(2)6-7-23(10)9-13-19-20-21-24(13)12-5-3-4-11(8-12)15(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyZLFWZZFNTBJXNQ-UHFFFAOYSA-N
XLogP1.34
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The IUPAC name of 1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one (CID 56600140) is 1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The canonical SMILES for 1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one is CC1C(=O)N(C)CCN1Cc1nnnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The InChIKey is ZLFWZZFNTBJXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O/c1-10-14(25)22(2)6-7-23(10)9-13-19-20-21-24(13)12-5-3-4-11(8-12)15(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one has a molecular weight of 354.34 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one is sourced from PubChem (CID 56600140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).