N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C15H13F4N3O4 — CID 139464900

IUPACN-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NCC1COCCO1)c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C15H13F4N3O4/c16-11-5-8(13(23)20-6-9-7-24-3-4-25-9)1-2-10(11)12-21-14(26-22-12)15(17,18)19/h1-2,5,9H,3-4,6-7H2,(H,20,23)
InChIKeyLSJZREREEJSCRU-UHFFFAOYSA-N
MW375.28 g/mol
LogP2.04
Rot. Bonds4

About N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 139464900) has the molecular formula C15H13F4N3O4 and a molecular weight of 375.28 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID139464900
Molecular FormulaC15H13F4N3O4
Molecular Weight375.28 g/mol
Exact Mass375.08
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NCC1COCCO1)c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C15H13F4N3O4/c16-11-5-8(13(23)20-6-9-7-24-3-4-25-9)1-2-10(11)12-21-14(26-22-12)15(17,18)19/h1-2,5,9H,3-4,6-7H2,(H,20,23)
InChIKeyLSJZREREEJSCRU-UHFFFAOYSA-N
XLogP2.04
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide with MolForge

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Related Compounds

3-fluoro-N-[(2,2,3,3-tetrafluorocyclobutyl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464825
N-(1-bicyclo[1.1.1]pentanyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 146268611
3-fluoro-N-phenyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464968
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
N-[[(3S)-morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307656
N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
CID 107023717
N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 94561634
N-(1,4-dioxan-2-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614671
3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
2,2-difluoro-N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366519
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
6-chloro-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 54908916

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 139464900) is N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is O=C(NCC1COCCO1)c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is LSJZREREEJSCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3O4/c16-11-5-8(13(23)20-6-9-7-24-3-4-25-9)1-2-10(11)12-21-14(26-22-12)15(17,18)19/h1-2,5,9H,3-4,6-7H2,(H,20,23).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 375.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 139464900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).