N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C18H17F3N4O3 — CID 172888626

IUPACN-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC=CC(=O)N1CC(C)(CNC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C18H17F3N4O3/c1-3-13(26)25-9-17(2,10-25)8-22-15(27)12-6-4-11(5-7-12)14-23-16(28-24-14)18(19,20)21/h3-7H,1,8-10H2,2H3,(H,22,27)
InChIKeyFITDUJZEYCDJFN-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.52
Rot. Bonds5

About N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 172888626) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID172888626
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC NameN-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC=CC(=O)N1CC(C)(CNC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C18H17F3N4O3/c1-3-13(26)25-9-17(2,10-25)8-22-15(27)12-6-4-11(5-7-12)14-23-16(28-24-14)18(19,20)21/h3-7H,1,8-10H2,2H3,(H,22,27)
InChIKeyFITDUJZEYCDJFN-UHFFFAOYSA-N
XLogP2.52
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230893
tert-butyl 4-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 138489818
N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230960
N-(3-ethoxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489886
N-[(2Z)-2-propan-2-yloxyiminoethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138629876
N-[(2E)-2-(3-methylbut-2-enoxyimino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138629767
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 155192602
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326353
N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 99776061
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]cyclobutane-1-carboxylic acid
CID 120530908
N-pentan-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138669517

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 172888626) is N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is C=CC(=O)N1CC(C)(CNC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1.
What is the InChIKey of N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is FITDUJZEYCDJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-3-13(26)25-9-17(2,10-25)8-22-15(27)12-6-4-11(5-7-12)14-23-16(28-24-14)18(19,20)21/h3-7H,1,8-10H2,2H3,(H,22,27).
What are the key properties of N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 394.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1-prop-2-enoylazetidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 172888626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).