[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate

C25H16BrF5N4O5 — CID 89157483

IUPAC[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate
SMILESNC(=O)c1c(F)ccc(OC(COC(=O)Nc2ccncc2)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C25H16BrF5N4O5/c26-21-20(12-1-3-13(4-2-12)25(29,30)31)35-23(40-21)17(11-38-24(37)34-14-7-9-33-10-8-14)39-16-6-5-15(27)18(19(16)28)22(32)36/h1-10,17H,11H2,(H2,32,36)(H,33,34,37)
InChIKeyLQHMGLCBURHVKX-UHFFFAOYSA-N
MW627.32 g/mol
LogP6.26
Rot. Bonds8

About [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate

[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate (PubChem CID 89157483) has the molecular formula C25H16BrF5N4O5 and a molecular weight of 627.32 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] N-pyridin-4-ylcarbamate.

Molecular Properties

Compound Name[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate
PubChem CID89157483
Molecular FormulaC25H16BrF5N4O5
Molecular Weight627.32 g/mol
Exact Mass626.02
IUPAC Name[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate
SMILESNC(=O)c1c(F)ccc(OC(COC(=O)Nc2ccncc2)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C25H16BrF5N4O5/c26-21-20(12-1-3-13(4-2-12)25(29,30)31)35-23(40-21)17(11-38-24(37)34-14-7-9-33-10-8-14)39-16-6-5-15(27)18(19(16)28)22(32)36/h1-10,17H,11H2,(H2,32,36)(H,33,34,37)
InChIKeyLQHMGLCBURHVKX-UHFFFAOYSA-N
XLogP6.26
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.32
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] N-pyridin-4-ylcarbamate?
The IUPAC name of [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate (CID 89157483) is [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate.
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] N-pyridin-4-ylcarbamate?
The canonical SMILES for [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate is NC(=O)c1c(F)ccc(OC(COC(=O)Nc2ccncc2)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F.
What is the InChIKey of [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate?
The InChIKey is LQHMGLCBURHVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrF5N4O5/c26-21-20(12-1-3-13(4-2-12)25(29,30)31)35-23(40-21)17(11-38-24(37)34-14-7-9-33-10-8-14)39-16-6-5-15(27)18(19(16)28)22(32)36/h1-10,17H,11H2,(H2,32,36)(H,33,34,37).
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] N-pyridin-4-ylcarbamate?
[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate has a molecular weight of 627.32 g/mol, XLogP of 6.26, 8 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] N-pyridin-4-ylcarbamate is sourced from PubChem (CID 89157483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).