[2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate

C20H13ClF5N3O5 — CID 66574653

IUPAC[2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate
SMILESNC(=O)OCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Cl)o1
InChIInChI=1S/C20H13ClF5N3O5/c21-16-15(8-1-3-9(4-2-8)20(24,25)26)29-18(34-16)12(7-32-19(28)31)33-11-6-5-10(22)13(14(11)23)17(27)30/h1-6,12H,7H2,(H2,27,30)(H2,28,31)
InChIKeyODCZDWYSHYOSQP-UHFFFAOYSA-N
MW505.78 g/mol
LogP4.61
Rot. Bonds7

About [2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate

[2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate (PubChem CID 66574653) has the molecular formula C20H13ClF5N3O5 and a molecular weight of 505.78 g/mol. Its IUPAC name is [2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate.

Molecular Properties

Compound Name[2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate
PubChem CID66574653
Molecular FormulaC20H13ClF5N3O5
Molecular Weight505.78 g/mol
Exact Mass505.05
IUPAC Name[2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate
SMILESNC(=O)OCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Cl)o1
InChIInChI=1S/C20H13ClF5N3O5/c21-16-15(8-1-3-9(4-2-8)20(24,25)26)29-18(34-16)12(7-32-19(28)31)33-11-6-5-10(22)13(14(11)23)17(27)30/h1-6,12H,7H2,(H2,27,30)(H2,28,31)
InChIKeyODCZDWYSHYOSQP-UHFFFAOYSA-N
XLogP4.61
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.78
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate?
The IUPAC name of [2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate (CID 66574653) is [2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate.
What is the SMILES notation for [2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate?
The canonical SMILES for [2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate is NC(=O)OCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Cl)o1.
What is the InChIKey of [2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate?
The InChIKey is ODCZDWYSHYOSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF5N3O5/c21-16-15(8-1-3-9(4-2-8)20(24,25)26)29-18(34-16)12(7-32-19(28)31)33-11-6-5-10(22)13(14(11)23)17(27)30/h1-6,12H,7H2,(H2,27,30)(H2,28,31).
What are the key properties of [2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate?
[2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate has a molecular weight of 505.78 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate is sourced from PubChem (CID 66574653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).