methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate

C18H21F3N4O3 — CID 71934408

IUPACmethyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(C)c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
InChIInChI=1S/C18H21F3N4O3/c1-12(24-7-4-8-25(10-9-24)17(26)27-2)16-22-15(23-28-16)13-5-3-6-14(11-13)18(19,20)21/h3,5-6,11-12H,4,7-10H2,1-2H3
InChIKeyFXPHIEALISQRSU-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.59
Rot. Bonds3

About methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate

methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate (PubChem CID 71934408) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate
PubChem CID71934408
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Namemethyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(C)c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
InChIInChI=1S/C18H21F3N4O3/c1-12(24-7-4-8-25(10-9-24)17(26)27-2)16-22-15(23-28-16)13-5-3-6-14(11-13)18(19,20)21/h3,5-6,11-12H,4,7-10H2,1-2H3
InChIKeyFXPHIEALISQRSU-UHFFFAOYSA-N
XLogP3.59
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate
CID 60512684
N,N-di(propan-2-yl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propanamide
CID 60512834
4-phenoxy-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butan-1-one
CID 55728524
N-(dicyclopropylmethyl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 60512591
2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide
CID 55972997
3-ethyl-5-[1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 60512779
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 55847757
(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 55973253
3-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one
CID 55847886
2-methyl-6-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]pyridine-3-carbonitrile
CID 55847888
N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 55837613
N-(3-fluorophenyl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 42930392

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate (CID 71934408) is methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(C)c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1.
What is the InChIKey of methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is FXPHIEALISQRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-12(24-7-4-8-25(10-9-24)17(26)27-2)16-22-15(23-28-16)13-5-3-6-14(11-13)18(19,20)21/h3,5-6,11-12H,4,7-10H2,1-2H3.
What are the key properties of methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate?
methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 71934408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).