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

C23H19F6N3O3 — CID 71487667

IUPAC3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide
SMILESO=C(NCC1(c2ccc(C(F)(F)F)cc2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H19F6N3O3/c24-22(25,26)17-6-4-16(5-7-17)21(8-10-34-11-9-21)13-30-19(33)15-3-1-2-14(12-15)18-31-20(35-32-18)23(27,28)29/h1-7,12H,8-11,13H2,(H,30,33)
InChIKeyNTWGDNURDFSKFL-UHFFFAOYSA-N
MW499.41 g/mol
LogP5.25
Rot. Bonds5

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

3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide (PubChem CID 71487667) has the molecular formula C23H19F6N3O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide
PubChem CID71487667
Molecular FormulaC23H19F6N3O3
Molecular Weight499.41 g/mol
Exact Mass499.13
IUPAC Name3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide
SMILESO=C(NCC1(c2ccc(C(F)(F)F)cc2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H19F6N3O3/c24-22(25,26)17-6-4-16(5-7-17)21(8-10-34-11-9-21)13-30-19(33)15-3-1-2-14(12-15)18-31-20(35-32-18)23(27,28)29/h1-7,12H,8-11,13H2,(H,30,33)
InChIKeyNTWGDNURDFSKFL-UHFFFAOYSA-N
XLogP5.25
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(5-phenyl-3-propan-2-yl-4H-thiopyran-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 123211479
N-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71244911
N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 95100724
3-fluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450060
N-[[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;hydrochloride
CID 53345358
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
N-[2-methyl-2-(3-phenylphenyl)propyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 67379157
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)benzamide
CID 42266020
3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100514729
N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71203810
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
CID 71288985
N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71487385

Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide?
The IUPAC name of 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide (CID 71487667) is 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide.
What is the SMILES notation for 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide?
The canonical SMILES for 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide is O=C(NCC1(c2ccc(C(F)(F)F)cc2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide?
The InChIKey is NTWGDNURDFSKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O3/c24-22(25,26)17-6-4-16(5-7-17)21(8-10-34-11-9-21)13-30-19(33)15-3-1-2-14(12-15)18-31-20(35-32-18)23(27,28)29/h1-7,12H,8-11,13H2,(H,30,33).
What are the key properties of 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide?
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide has a molecular weight of 499.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 71487667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).