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

C25H19BrF5N5O5 — CID 90123147

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

[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(1-methylimidazol-4-yl)methyl]carbamic acid (PubChem CID 90123147) has the molecular formula C25H19BrF5N5O5 and a molecular weight of 644.35 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]-[(1-methylimidazol-4-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]-[(1-methylimidazol-4-yl)methyl]carbamic acid
• PubChem CID: 90123147
• Molecular Formula: C25H19BrF5N5O5
• Molecular Weight: 644.35 g/mol
• Exact Mass: 643.05
• IUPAC Name: [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(1-methylimidazol-4-yl)methyl]carbamic acid
• SMILES: Cn1cnc(CN(CC(Oc2ccc(F)c(C(N)=O)c2F)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)C(=O)O)c1
• InChI: InChI=1S/C25H19BrF5N5O5/c1-35-8-14(33-11-35)9-36(24(38)39)10-17(40-16-7-6-15(27)18(19(16)28)22(32)37)23-34-20(21(26)41-23)12-2-4-13(5-3-12)25(29,30)31/h2-8,11,17H,9-10H2,1H3,(H2,32,37)(H,38,39)
• InChIKey: JNQDRWPXCHJCQP-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 136.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.35
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-[(1-methylimidazol-4-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]-[(1-methylimidazol-4-yl)methyl]carbamic acid (CID 90123147) is [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(1-methylimidazol-4-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]-[(1-methylimidazol-4-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]-[(1-methylimidazol-4-yl)methyl]carbamic acid is Cn1cnc(CN(CC(Oc2ccc(F)c(C(N)=O)c2F)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)C(=O)O)c1.

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

The InChIKey is JNQDRWPXCHJCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF5N5O5/c1-35-8-14(33-11-35)9-36(24(38)39)10-17(40-16-7-6-15(27)18(19(16)28)22(32)37)23-34-20(21(26)41-23)12-2-4-13(5-3-12)25(29,30)31/h2-8,11,17H,9-10H2,1H3,(H2,32,37)(H,38,39).

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]-[(1-methylimidazol-4-yl)methyl]carbamic acid?

[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(1-methylimidazol-4-yl)methyl]carbamic acid has a molecular weight of 644.35 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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]-[(1-methylimidazol-4-yl)methyl]carbamic acid is sourced from PubChem (CID 90123147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).