N-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H14BrF3N2O2 — CID 16681994

IUPACN-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cccc(Br)c1)C1CC(c2ccccc2C(F)(F)F)=NO1
InChIInChI=1S/C18H14BrF3N2O2/c19-12-5-3-4-11(8-12)10-23-17(25)16-9-15(24-26-16)13-6-1-2-7-14(13)18(20,21)22/h1-8,16H,9-10H2,(H,23,25)
InChIKeyAVIKCXNNUXIQJP-UHFFFAOYSA-N
MW427.22 g/mol
LogP4.28
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 16681994) has the molecular formula C18H14BrF3N2O2 and a molecular weight of 427.22 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID16681994
Molecular FormulaC18H14BrF3N2O2
Molecular Weight427.22 g/mol
Exact Mass426.02
IUPAC NameN-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cccc(Br)c1)C1CC(c2ccccc2C(F)(F)F)=NO1
InChIInChI=1S/C18H14BrF3N2O2/c19-12-5-3-4-11(8-12)10-23-17(25)16-9-15(24-26-16)13-6-1-2-7-14(13)18(20,21)22/h1-8,16H,9-10H2,(H,23,25)
InChIKeyAVIKCXNNUXIQJP-UHFFFAOYSA-N
XLogP4.28
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 16681994) is N-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1cccc(Br)c1)C1CC(c2ccccc2C(F)(F)F)=NO1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is AVIKCXNNUXIQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O2/c19-12-5-3-4-11(8-12)10-23-17(25)16-9-15(24-26-16)13-6-1-2-7-14(13)18(20,21)22/h1-8,16H,9-10H2,(H,23,25).
What are the key properties of N-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 427.22 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16681994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).