[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid

C24H17BrF5N5O6 — CID 90123024

About [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid

[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid (PubChem CID 90123024) has the molecular formula C24H17BrF5N5O6 and a molecular weight of 646.32 g/mol. Its IUPAC name is [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid
• PubChem CID: 90123024
• Molecular Formula: C24H17BrF5N5O6
• Molecular Weight: 646.32 g/mol
• Exact Mass: 645.03
• IUPAC Name: [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid
• SMILES: Cc1noc(CN(CC(Oc2ccc(F)c(C(N)=O)c2F)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)C(=O)O)n1
• InChI: InChI=1S/C24H17BrF5N5O6/c1-10-32-16(41-34-10)9-35(23(37)38)8-15(39-14-7-6-13(26)17(18(14)27)21(31)36)22-33-19(20(25)40-22)11-2-4-12(5-3-11)24(28,29)30/h2-7,15H,8-9H2,1H3,(H2,31,36)(H,37,38)
• InChIKey: OPANRVGBNKBCJH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 157.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.32
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid?

The IUPAC name of [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid (CID 90123024) is [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid.

What is the SMILES notation for [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid?

The canonical SMILES for [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid is Cc1noc(CN(CC(Oc2ccc(F)c(C(N)=O)c2F)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)C(=O)O)n1.

What is the InChIKey of [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid?

The InChIKey is OPANRVGBNKBCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF5N5O6/c1-10-32-16(41-34-10)9-35(23(37)38)8-15(39-14-7-6-13(26)17(18(14)27)21(31)36)22-33-19(20(25)40-22)11-2-4-12(5-3-11)24(28,29)30/h2-7,15H,8-9H2,1H3,(H2,31,36)(H,37,38).

What are the key properties of [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid?

[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid has a molecular weight of 646.32 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid is sourced from PubChem (CID 90123024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).