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

C30H30F3N3O3S — CID 123211479

IUPACN-[[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
SMILESCC(C)C1=C(C2(CNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CCOCC2)SC=C(c2ccccc2)C1
InChIInChI=1S/C30H30F3N3O3S/c1-19(2)24-16-23(20-7-4-3-5-8-20)17-40-25(24)29(11-13-38-14-12-29)18-34-27(37)22-10-6-9-21(15-22)26-35-28(39-36-26)30(31,32)33/h3-10,15,17,19H,11-14,16,18H2,1-2H3,(H,34,37)
InChIKeyVMQLRNVIJGLKTE-UHFFFAOYSA-N
MW569.65 g/mol
LogP7.37
Rot. Bonds7

About 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

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 (PubChem CID 123211479) has the molecular formula C30H30F3N3O3S and a molecular weight of 569.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID123211479
Molecular FormulaC30H30F3N3O3S
Molecular Weight569.65 g/mol
Exact Mass569.20
IUPAC NameN-[[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
SMILESCC(C)C1=C(C2(CNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CCOCC2)SC=C(c2ccccc2)C1
InChIInChI=1S/C30H30F3N3O3S/c1-19(2)24-16-23(20-7-4-3-5-8-20)17-40-25(24)29(11-13-38-14-12-29)18-34-27(37)22-10-6-9-21(15-22)26-35-28(39-36-26)30(31,32)33/h3-10,15,17,19H,11-14,16,18H2,1-2H3,(H,34,37)
InChIKeyVMQLRNVIJGLKTE-UHFFFAOYSA-N
XLogP7.37
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide
CID 71487667
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
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-methyl-2-(3-phenylphenyl)propyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 67379157
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-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71203810
5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]pyridine-3-carboxamide
CID 71289077
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
N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 158026151
3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100514729
N-[(4-phenyloxan-4-yl)methyl]-3-pyrazol-1-ylbenzamide
CID 70725146
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 53345129

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1=C(C2(CNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CCOCC2)SC=C(c2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is VMQLRNVIJGLKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3S/c1-19(2)24-16-23(20-7-4-3-5-8-20)17-40-25(24)29(11-13-38-14-12-29)18-34-27(37)22-10-6-9-21(15-22)26-35-28(39-36-26)30(31,32)33/h3-10,15,17,19H,11-14,16,18H2,1-2H3,(H,34,37).
What are the key properties of 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?
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 has a molecular weight of 569.65 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123211479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).