1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate

C18H11F3N4O3 — CID 86777419

IUPAC1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESO=C(OCc1nc2ccccc2[nH]1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H11F3N4O3/c19-18(20,21)17-24-15(25-28-17)10-5-7-11(8-6-10)16(26)27-9-14-22-12-3-1-2-4-13(12)23-14/h1-8H,9H2,(H,22,23)
InChIKeyKATUYLPNSPAFSE-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.99
Rot. Bonds4

About 1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate

1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 86777419) has the molecular formula C18H11F3N4O3 and a molecular weight of 388.31 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID86777419
Molecular FormulaC18H11F3N4O3
Molecular Weight388.31 g/mol
Exact Mass388.08
IUPAC Name1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESO=C(OCc1nc2ccccc2[nH]1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H11F3N4O3/c19-18(20,21)17-24-15(25-28-17)10-5-7-11(8-6-10)16(26)27-9-14-22-12-3-1-2-4-13(12)23-14/h1-8H,9H2,(H,22,23)
InChIKeyKATUYLPNSPAFSE-UHFFFAOYSA-N
XLogP3.99
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate
CID 126476166
1H-benzimidazol-2-ylmethyl 2-sulfanylacetate
CID 168757870
1H-benzimidazol-2-ylmethyl propanoate
CID 20738516
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
prop-2-enyl 4-(1H-benzimidazol-2-yl)benzoate
CID 91673657
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230893
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 160570810
N-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71550949
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 155192602
7-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]heptanamide
CID 119767457

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate (CID 86777419) is 1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate is O=C(OCc1nc2ccccc2[nH]1)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is KATUYLPNSPAFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O3/c19-18(20,21)17-24-15(25-28-17)10-5-7-11(8-6-10)16(26)27-9-14-22-12-3-1-2-4-13(12)23-14/h1-8H,9H2,(H,22,23).
What are the key properties of 1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 388.31 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 86777419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).