8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one

C20H22F3N5O3 — CID 71447390

IUPAC8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one
SMILESCN1CCN(C(=O)C2=CN3CCN(Cc4ccccc4C(F)(F)F)C(=O)N=C3O2)CC1
InChIInChI=1S/C20H22F3N5O3/c1-25-6-8-26(9-7-25)17(29)16-13-28-11-10-27(18(30)24-19(28)31-16)12-14-4-2-3-5-15(14)20(21,22)23/h2-5,13H,6-12H2,1H3
InChIKeyMXMAETSHPXRJJK-UHFFFAOYSA-N
MW437.42 g/mol
LogP1.94
Rot. Bonds3

About 8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one

8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one (PubChem CID 71447390) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one.

Molecular Properties

Compound Name8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one
PubChem CID71447390
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one
SMILESCN1CCN(C(=O)C2=CN3CCN(Cc4ccccc4C(F)(F)F)C(=O)N=C3O2)CC1
InChIInChI=1S/C20H22F3N5O3/c1-25-6-8-26(9-7-25)17(29)16-13-28-11-10-27(18(30)24-19(28)31-16)12-14-4-2-3-5-15(14)20(21,22)23/h2-5,13H,6-12H2,1H3
InChIKeyMXMAETSHPXRJJK-UHFFFAOYSA-N
XLogP1.94
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxo-N-[3-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide
CID 71447413
2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
CID 71447641
1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42320171
1-(4-methylpiperazin-1-yl)-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-1-one
CID 99788111
2-oxo-N-[3-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
CID 71447513
N-(3-chloro-4-fluorophenyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
CID 71447865
1-(4-methylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone
CID 171907358
1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26325331
1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42377671
4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 42419626
1-[2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carbonyl]phenyl]ethanone
CID 59382207
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2,4-dione
CID 79517938

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one?
The IUPAC name of 8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one (CID 71447390) is 8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one.
What is the SMILES notation for 8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one?
The canonical SMILES for 8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one is CN1CCN(C(=O)C2=CN3CCN(Cc4ccccc4C(F)(F)F)C(=O)N=C3O2)CC1.
What is the InChIKey of 8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one?
The InChIKey is MXMAETSHPXRJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-25-6-8-26(9-7-25)17(29)16-13-28-11-10-27(18(30)24-19(28)31-16)12-14-4-2-3-5-15(14)20(21,22)23/h2-5,13H,6-12H2,1H3.
What are the key properties of 8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one?
8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one has a molecular weight of 437.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one is sourced from PubChem (CID 71447390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).