methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate

C14H12F3N3O4 — CID 39868650

IUPACmethyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C)cc1)c1nnc(C(F)(F)F)o1
InChIInChI=1S/C14H12F3N3O4/c1-7-3-5-8(6-4-7)10(21)18-9(12(22)23-2)11-19-20-13(24-11)14(15,16)17/h3-6,9H,1-2H3,(H,18,21)/t9-/m0/s1
InChIKeyWPNYBUUTPGUYCQ-VIFPVBQESA-N
MW343.26 g/mol
LogP2.04
Rot. Bonds4

About methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate

methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 39868650) has the molecular formula C14H12F3N3O4 and a molecular weight of 343.26 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate
PubChem CID39868650
Molecular FormulaC14H12F3N3O4
Molecular Weight343.26 g/mol
Exact Mass343.08
IUPAC Namemethyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C)cc1)c1nnc(C(F)(F)F)o1
InChIInChI=1S/C14H12F3N3O4/c1-7-3-5-8(6-4-7)10(21)18-9(12(22)23-2)11-19-20-13(24-11)14(15,16)17/h3-6,9H,1-2H3,(H,18,21)/t9-/m0/s1
InChIKeyWPNYBUUTPGUYCQ-VIFPVBQESA-N
XLogP2.04
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-benzamido-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate
CID 56725807
methyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate
CID 56726050
methyl (2R)-2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate
CID 51699894
methyl 2-benzamido-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]acetate
CID 56725802
ethyl (2R)-2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate
CID 51699903
ethyl 2-[5-[difluoro(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[(4-methoxybenzoyl)amino]acetate
CID 56726055
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide
CID 34116829
N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288684
ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate
CID 172696608
methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7452073

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate?
The IUPAC name of methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate (CID 39868650) is methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate is COC(=O)[C@@H](NC(=O)c1ccc(C)cc1)c1nnc(C(F)(F)F)o1.
What is the InChIKey of methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate?
The InChIKey is WPNYBUUTPGUYCQ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12F3N3O4/c1-7-3-5-8(6-4-7)10(21)18-9(12(22)23-2)11-19-20-13(24-11)14(15,16)17/h3-6,9H,1-2H3,(H,18,21)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate?
methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 343.26 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 methyl (2S)-2-[(4-methylbenzoyl)amino]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 39868650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).