N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

C21H16ClF3N6O3 — CID 17084134

IUPACN-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N6O3/c22-13-7-5-12(6-8-13)17(32)26-9-10-27-18(33)19-29-16(30-34-19)11-31-15-4-2-1-3-14(15)28-20(31)21(23,24)25/h1-8H,9-11H2,(H,26,32)(H,27,33)
InChIKeyVQHURUSZWNCVKQ-UHFFFAOYSA-N
MW492.85 g/mol
LogP3.30
Rot. Bonds7

About N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084134) has the molecular formula C21H16ClF3N6O3 and a molecular weight of 492.85 g/mol. Its IUPAC name is N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084134
Molecular FormulaC21H16ClF3N6O3
Molecular Weight492.85 g/mol
Exact Mass492.09
IUPAC NameN-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N6O3/c22-13-7-5-12(6-8-13)17(32)26-9-10-27-18(33)19-29-16(30-34-19)11-31-15-4-2-1-3-14(15)28-20(31)21(23,24)25/h1-8H,9-11H2,(H,26,32)(H,27,33)
InChIKeyVQHURUSZWNCVKQ-UHFFFAOYSA-N
XLogP3.30
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.85
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084172
N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084148
N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 40636596
N-(oxolan-2-ylmethyl)-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 6473548
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
ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate
CID 5300211
4-chloro-N-[2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]benzamide
CID 31965173
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085079
N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084725
4-chloro-N-[2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 5066130
N-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethyl]furan-2-carboxamide
CID 53063111

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084134) is N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is VQHURUSZWNCVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N6O3/c22-13-7-5-12(6-8-13)17(32)26-9-10-27-18(33)19-29-16(30-34-19)11-31-15-4-2-1-3-14(15)28-20(31)21(23,24)25/h1-8H,9-11H2,(H,26,32)(H,27,33).
What are the key properties of N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 492.85 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).