2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

C18H26F3N5O2 — CID 146074373

IUPAC2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCN1CCN(CC#CCOC2CCN(Cc3nnc(C(F)(F)F)o3)CC2)CC1
InChIInChI=1S/C18H26F3N5O2/c1-24-9-11-25(12-10-24)6-2-3-13-27-15-4-7-26(8-5-15)14-16-22-23-17(28-16)18(19,20)21/h15H,4-14H2,1H3
InChIKeyROGURTCCGKQFOR-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.32
Rot. Bonds5

About 2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 146074373) has the molecular formula C18H26F3N5O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID146074373
Molecular FormulaC18H26F3N5O2
Molecular Weight401.43 g/mol
Exact Mass401.20
IUPAC Name2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCN1CCN(CC#CCOC2CCN(Cc3nnc(C(F)(F)F)o3)CC2)CC1
InChIInChI=1S/C18H26F3N5O2/c1-24-9-11-25(12-10-24)6-2-3-13-27-15-4-7-26(8-5-15)14-16-22-23-17(28-16)18(19,20)21/h15H,4-14H2,1H3
InChIKeyROGURTCCGKQFOR-UHFFFAOYSA-N
XLogP1.32
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine
CID 154575633
4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 146079500
ethyl 4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 155980533
N-methyl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 171335579
2-[[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 163352787
5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 154575604
N,N-dimethyl-1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-3-carboxamide
CID 172880763
N,N-dimethyl-6-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridazin-3-amine
CID 163349137
1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxamide
CID 172893555
2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 171702256
6-tert-butyl-3-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944433
6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914087

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 146074373) is 2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is CN1CCN(CC#CCOC2CCN(Cc3nnc(C(F)(F)F)o3)CC2)CC1.
What is the InChIKey of 2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is ROGURTCCGKQFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O2/c1-24-9-11-25(12-10-24)6-2-3-13-27-15-4-7-26(8-5-15)14-16-22-23-17(28-16)18(19,20)21/h15H,4-14H2,1H3.
What are the key properties of 2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 401.43 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 146074373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).