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

C17H21F3N6O — CID 56600139

IUPAC3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
SMILESCC1C(=O)N(C(C)C)CCN1Cc1nnnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N6O/c1-11(2)25-8-7-24(12(3)16(25)27)10-15-21-22-23-26(15)14-6-4-5-13(9-14)17(18,19)20/h4-6,9,11-12H,7-8,10H2,1-3H3
InChIKeyBOBFFUNQRLVXBD-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.12
Rot. Bonds4

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

3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one (PubChem CID 56600139) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
PubChem CID56600139
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
SMILESCC1C(=O)N(C(C)C)CCN1Cc1nnnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N6O/c1-11(2)25-8-7-24(12(3)16(25)27)10-15-21-22-23-26(15)14-6-4-5-13(9-14)17(18,19)20/h4-6,9,11-12H,7-8,10H2,1-3H3
InChIKeyBOBFFUNQRLVXBD-UHFFFAOYSA-N
XLogP2.12
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The IUPAC name of 3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one (CID 56600139) is 3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one.
What is the SMILES notation for 3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The canonical SMILES for 3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one is CC1C(=O)N(C(C)C)CCN1Cc1nnnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
The InChIKey is BOBFFUNQRLVXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-11(2)25-8-7-24(12(3)16(25)27)10-15-21-22-23-26(15)14-6-4-5-13(9-14)17(18,19)20/h4-6,9,11-12H,7-8,10H2,1-3H3.
What are the key properties of 3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one?
3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one has a molecular weight of 382.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one is sourced from PubChem (CID 56600139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).