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

C27H20BrF5N4O5 — CID 90123346

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

[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid (PubChem CID 90123346) has the molecular formula C27H20BrF5N4O5 and a molecular weight of 655.37 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]-[(2-methyl-4-pyridinyl)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]-[(2-methyl-4-pyridinyl)methyl]carbamic acid
• PubChem CID: 90123346
• Molecular Formula: C27H20BrF5N4O5
• Molecular Weight: 655.37 g/mol
• Exact Mass: 654.05
• IUPAC Name: [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid
• SMILES: Cc1cc(CN(CC(Oc2ccc(F)c(C(N)=O)c2F)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)C(=O)O)ccn1
• InChI: InChI=1S/C27H20BrF5N4O5/c1-13-10-14(8-9-35-13)11-37(26(39)40)12-19(41-18-7-6-17(29)20(21(18)30)24(34)38)25-36-22(23(28)42-25)15-2-4-16(5-3-15)27(31,32)33/h2-10,19H,11-12H2,1H3,(H2,34,38)(H,39,40)
• InChIKey: CYXZZTGYWDVDKL-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 131.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.37
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-[(2-methyl-4-pyridinyl)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]-[(2-methyl-4-pyridinyl)methyl]carbamic acid (CID 90123346) is [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(2-methyl-4-pyridinyl)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]-[(2-methyl-4-pyridinyl)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]-[(2-methyl-4-pyridinyl)methyl]carbamic acid is Cc1cc(CN(CC(Oc2ccc(F)c(C(N)=O)c2F)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)C(=O)O)ccn1.

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

The InChIKey is CYXZZTGYWDVDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrF5N4O5/c1-13-10-14(8-9-35-13)11-37(26(39)40)12-19(41-18-7-6-17(29)20(21(18)30)24(34)38)25-36-22(23(28)42-25)15-2-4-16(5-3-15)27(31,32)33/h2-10,19H,11-12H2,1H3,(H2,34,38)(H,39,40).

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]-[(2-methyl-4-pyridinyl)methyl]carbamic acid?

[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid has a molecular weight of 655.37 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]-[(2-methyl-4-pyridinyl)methyl]carbamic acid is sourced from PubChem (CID 90123346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).