N-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide

C28H19F3N6O4 — CID 53496464

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C28H19F3N6O4/c29-28(30,31)21-22(15-6-2-1-3-7-15)36-40-24(21)27-35-25(37-41-27)17-12-10-16(11-13-17)23(38)26(39)32-14-20-33-18-8-4-5-9-19(18)34-20/h1-13,23,38H,14H2,(H,32,39)(H,33,34)
InChIKeySPMLFHWDEUOWDX-UHFFFAOYSA-N
MW560.49 g/mol
LogP5.30
Rot. Bonds7

About N-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide

N-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (PubChem CID 53496464) has the molecular formula C28H19F3N6O4 and a molecular weight of 560.49 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
PubChem CID53496464
Molecular FormulaC28H19F3N6O4
Molecular Weight560.49 g/mol
Exact Mass560.14
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C28H19F3N6O4/c29-28(30,31)21-22(15-6-2-1-3-7-15)36-40-24(21)27-35-25(37-41-27)17-12-10-16(11-13-17)23(38)26(39)32-14-20-33-18-8-4-5-9-19(18)34-20/h1-13,23,38H,14H2,(H,32,39)(H,33,34)
InChIKeySPMLFHWDEUOWDX-UHFFFAOYSA-N
XLogP5.30
TPSA142.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-{4-[4-(2-Carboxy-vinyl)-phenyl]-5-[4-(2-hexadecylcarbamoyl-vinyl)-phenyl]-1H-imidazol-2-yl}-phenyl)-isoxazole-5-carboxylic acid
CID 135506443
3-(2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamido)-N,N-dimethylpropanamide
CID 53496094
2-hydroxy-N-(2-hydroxyethyl)-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamide
CID 53496459
3-(2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamido)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 53496599
1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524228
1-[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525174
3-(4-{4-[4-(2-Carboxy-vinyl)-phenyl]-5-[4-(2-dodecylcarbamoyl-vinyl)-phenyl]-1H-imidazol-2-yl}-phenyl)-isoxazole-5-carboxylic acid
CID 135536082
(R/S)-2-hydroxy-N-(2-hydroxyethyl)-2-(4-(5-(5-phenyl-4-(trifluoromethyl)isoxazol-3-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamide
CID 53495805
(R/S)-N-((1H-indol-2-yl)methyl)-2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamide
CID 53496341
(R/S)-2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 53496344
3-(2-Hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamido)propanoic acid
CID 53496460
2-hydroxy-N-(1H-imidazol-2-ylmethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53496859

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (CID 53496464) is N-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is O=C(NCc1nc2ccccc2[nH]1)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The InChIKey is SPMLFHWDEUOWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N6O4/c29-28(30,31)21-22(15-6-2-1-3-7-15)36-40-24(21)27-35-25(37-41-27)17-12-10-16(11-13-17)23(38)26(39)32-14-20-33-18-8-4-5-9-19(18)34-20/h1-13,23,38H,14H2,(H,32,39)(H,33,34).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
N-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide has a molecular weight of 560.49 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 53496464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).