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

C15H17F3N6O — CID 123925176

IUPAC1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
SMILESCCN1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C15H17F3N6O/c1-2-23-8-7-22(10-14(23)25)9-13-19-20-21-24(13)12-5-3-11(4-6-12)15(16,17)18/h3-6H,2,7-10H2,1H3
InChIKeyDCTBBIRGBOTWRH-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.35
Rot. Bonds4

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

1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one (PubChem CID 123925176) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
PubChem CID123925176
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
SMILESCCN1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C15H17F3N6O/c1-2-23-8-7-22(10-14(23)25)9-13-19-20-21-24(13)12-5-3-11(4-6-12)15(16,17)18/h3-6H,2,7-10H2,1H3
InChIKeyDCTBBIRGBOTWRH-UHFFFAOYSA-N
XLogP1.35
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-6-[4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-1-yl]pyrazine
CID 86959692
cyclopropyl-[4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 55856055
5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
CID 56599941
1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine
CID 52688067
3,3-dimethyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-amine
CID 120776522
1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903894
1-(5-chlorothiophen-2-yl)sulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine
CID 60523483
4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 29340329
(3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane
CID 97001223
N-pentyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 55856960
1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 55861063
N-propyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine
CID 87021490

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The IUPAC name of 1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one (CID 123925176) is 1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The canonical SMILES for 1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one is CCN1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of 1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The InChIKey is DCTBBIRGBOTWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O/c1-2-23-8-7-22(10-14(23)25)9-13-19-20-21-24(13)12-5-3-11(4-6-12)15(16,17)18/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one has a molecular weight of 354.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one is sourced from PubChem (CID 123925176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).