tert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate

C25H33F3N4O4 — CID 154660821

IUPACtert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate
SMILES[H]/N=C(/CC1CCCC(c2nc(-c3ccc(OC)c(C(F)(F)F)c3)no2)CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33F3N4O4/c1-24(2,3)35-23(33)30-20(29)13-15-7-5-9-16(10-6-8-15)22-31-21(32-36-22)17-11-12-19(34-4)18(14-17)25(26,27)28/h11-12,14-16H,5-10,13H2,1-4H3,(H2,29,30,33)
InChIKeyXNHVPADHDLURRF-UHFFFAOYSA-N
MW510.56 g/mol
LogP6.71
Rot. Bonds5

About tert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate

tert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate (PubChem CID 154660821) has the molecular formula C25H33F3N4O4 and a molecular weight of 510.56 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate
PubChem CID154660821
Molecular FormulaC25H33F3N4O4
Molecular Weight510.56 g/mol
Exact Mass510.25
IUPAC Nametert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate
SMILES[H]/N=C(/CC1CCCC(c2nc(-c3ccc(OC)c(C(F)(F)F)c3)no2)CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33F3N4O4/c1-24(2,3)35-23(33)30-20(29)13-15-7-5-9-16(10-6-8-15)22-31-21(32-36-22)17-11-12-19(34-4)18(14-17)25(26,27)28/h11-12,14-16H,5-10,13H2,1-4H3,(H2,29,30,33)
InChIKeyXNHVPADHDLURRF-UHFFFAOYSA-N
XLogP6.71
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate
CID 154661122
tert-butyl N-[[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]carbamate
CID 137253913
tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
CID 154660611
5-cyclohexyl-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 957265
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate
CID 154661112
tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 162619922
tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 155353119
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 154660648
N-[amino-[2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]-2-methoxyacetamide
CID 177211912
1-[(3R)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-ethylbutan-1-one
CID 1456447
5-cyclopentyl-3-(3-methoxy-4-prop-2-enoxyphenyl)-1,2,4-oxadiazole
CID 42851452
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate (CID 154660821) is tert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate is [H]/N=C(/CC1CCCC(c2nc(-c3ccc(OC)c(C(F)(F)F)c3)no2)CCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate?
The InChIKey is XNHVPADHDLURRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O4/c1-24(2,3)35-23(33)30-20(29)13-15-7-5-9-16(10-6-8-15)22-31-21(32-36-22)17-11-12-19(34-4)18(14-17)25(26,27)28/h11-12,14-16H,5-10,13H2,1-4H3,(H2,29,30,33).
What are the key properties of tert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate?
tert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate has a molecular weight of 510.56 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclooctyl]ethanimidoyl]carbamate is sourced from PubChem (CID 154660821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).