N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide

C23H15BrF3N3O3 — CID 2799967

IUPACN-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(Br)c(-c2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C23H15BrF3N3O3/c1-32-15-10-11-18(24)17(12-15)22-30-29-21(33-22)16-4-2-3-5-19(16)28-20(31)13-6-8-14(9-7-13)23(25,26)27/h2-12H,1H3,(H,28,31)
InChIKeyIMBHNAVVRKQSKR-UHFFFAOYSA-N
MW518.29 g/mol
LogP6.45
Rot. Bonds5

About N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide

N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 2799967) has the molecular formula C23H15BrF3N3O3 and a molecular weight of 518.29 g/mol. Its IUPAC name is N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID2799967
Molecular FormulaC23H15BrF3N3O3
Molecular Weight518.29 g/mol
Exact Mass517.02
IUPAC NameN-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(Br)c(-c2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C23H15BrF3N3O3/c1-32-15-10-11-18(24)17(12-15)22-30-29-21(33-22)16-4-2-3-5-19(16)28-20(31)13-6-8-14(9-7-13)23(25,26)27/h2-12H,1H3,(H,28,31)
InChIKeyIMBHNAVVRKQSKR-UHFFFAOYSA-N
XLogP6.45
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.29
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 2799967) is N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide is COc1ccc(Br)c(-c2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)o2)c1.
What is the InChIKey of N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IMBHNAVVRKQSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF3N3O3/c1-32-15-10-11-18(24)17(12-15)22-30-29-21(33-22)16-4-2-3-5-19(16)28-20(31)13-6-8-14(9-7-13)23(25,26)27/h2-12H,1H3,(H,28,31).
What are the key properties of N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 518.29 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 2799967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).