4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C23H26F3N3O3 — CID 163416194

IUPAC4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)NCC2(C(C)C)COCNC(=O)N2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H26F3N3O3/c1-14(2)22(12-32-13-28-21(31)29-22)11-27-20(30)18-9-4-15(3)10-19(18)16-5-7-17(8-6-16)23(24,25)26/h4-10,14H,11-13H2,1-3H3,(H,27,30)(H2,28,29,31)
InChIKeyAEPRJLNULTVKFS-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.09
Rot. Bonds5

About 4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide

4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 163416194) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID163416194
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)NCC2(C(C)C)COCNC(=O)N2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H26F3N3O3/c1-14(2)22(12-32-13-28-21(31)29-22)11-27-20(30)18-9-4-15(3)10-19(18)16-5-7-17(8-6-16)23(24,25)26/h4-10,14H,11-13H2,1-3H3,(H,27,30)(H2,28,29,31)
InChIKeyAEPRJLNULTVKFS-UHFFFAOYSA-N
XLogP4.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 156738814
4-(difluoromethyl)-N-[[4-(2-methylpyrazol-3-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 167327970
4-fluoro-N-[[(4R)-4-(2-methylpyrazol-3-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 172873284
4-fluoro-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 156738809
4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 10277567
N-[[(4R)-4-(4-methyl-1,3-thiazol-5-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 175802110
N-[(4-cyclopentyl-5-hydroxy-2-oxoimidazolidin-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 156738817
N-[(5-hydroxy-2-oxo-4-phenylimidazolidin-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 156738815
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774054
N-[[(4R)-4-(1,3-dimethylpyrazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 175802227
2-hydroxy-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31694167
N-[(3-methyloxetan-3-yl)methyl]-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 119074839

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 163416194) is 4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)NCC2(C(C)C)COCNC(=O)N2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AEPRJLNULTVKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-14(2)22(12-32-13-28-21(31)29-22)11-27-20(30)18-9-4-15(3)10-19(18)16-5-7-17(8-6-16)23(24,25)26/h4-10,14H,11-13H2,1-3H3,(H,27,30)(H2,28,29,31).
What are the key properties of 4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 449.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-oxo-6-propan-2-yl-1,3,5-oxadiazepan-6-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 163416194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).