N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

C17H16F3N5O3 — CID 40636596

IUPACN-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1
InChIInChI=1S/C17H16F3N5O3/c18-17(19,20)16-22-11-5-1-2-6-12(11)25(16)9-13-23-15(28-24-13)14(26)21-8-10-4-3-7-27-10/h1-2,5-6,10H,3-4,7-9H2,(H,21,26)/t10-/m0/s1
InChIKeyNEQFNSDZIINUIS-JTQLQIEISA-N
MW395.34 g/mol
LogP2.40
Rot. Bonds5

About N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 40636596) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID40636596
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1
InChIInChI=1S/C17H16F3N5O3/c18-17(19,20)16-22-11-5-1-2-6-12(11)25(16)9-13-23-15(28-24-13)14(26)21-8-10-4-3-7-27-10/h1-2,5-6,10H,3-4,7-9H2,(H,21,26)/t10-/m0/s1
InChIKeyNEQFNSDZIINUIS-JTQLQIEISA-N
XLogP2.40
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(oxolan-2-ylmethyl)-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 6473548
3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53130446
N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084134
3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 51853598
N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084160
N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084148
ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate
CID 5300211
N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084172
N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 51525248
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 26414662
3-[2-(4-fluorophenyl)sulfonylethyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133881
3-(2-hydroxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 135936097

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 40636596) is N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NC[C@@H]1CCCO1)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is NEQFNSDZIINUIS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16F3N5O3/c18-17(19,20)16-22-11-5-1-2-6-12(11)25(16)9-13-23-15(28-24-13)14(26)21-8-10-4-3-7-27-10/h1-2,5-6,10H,3-4,7-9H2,(H,21,26)/t10-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 395.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 40636596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).