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

C16H19F3N6O — CID 56600332

IUPAC1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
SMILESCC(C)N1CCN(Cc2nnnn2-c2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C16H19F3N6O/c1-11(2)24-7-6-23(10-15(24)26)9-14-20-21-22-25(14)13-5-3-4-12(8-13)16(17,18)19/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyYOICFXRUKCTYEK-UHFFFAOYSA-N
MW368.36 g/mol
LogP1.73
Rot. Bonds4

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

1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one (PubChem CID 56600332) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is 1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
PubChem CID56600332
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
SMILESCC(C)N1CCN(Cc2nnnn2-c2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C16H19F3N6O/c1-11(2)24-7-6-23(10-15(24)26)9-14-20-21-22-25(14)13-5-3-4-12(8-13)16(17,18)19/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyYOICFXRUKCTYEK-UHFFFAOYSA-N
XLogP1.73
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The IUPAC name of 1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one (CID 56600332) is 1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The canonical SMILES for 1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one is CC(C)N1CCN(Cc2nnnn2-c2cccc(C(F)(F)F)c2)CC1=O.
What is the InChIKey of 1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The InChIKey is YOICFXRUKCTYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O/c1-11(2)24-7-6-23(10-15(24)26)9-14-20-21-22-25(14)13-5-3-4-12(8-13)16(17,18)19/h3-5,8,11H,6-7,9-10H2,1-2H3.
What are the key properties of 1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one has a molecular weight of 368.36 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one is sourced from PubChem (CID 56600332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).