4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline

C20H16BrF3N4O — CID 155344261

IUPAC4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCn1cnc(-c2cc([C@@H]3CC(Br)=NO3)ccc2Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H16BrF3N4O/c1-28-10-17(25-11-28)15-7-12(18-9-19(21)27-29-18)5-6-16(15)26-14-4-2-3-13(8-14)20(22,23)24/h2-8,10-11,18,26H,9H2,1H3/t18-/m0/s1
InChIKeyRSITWCPYFXZLOF-SFHVURJKSA-N
MW465.27 g/mol
LogP6.02
Rot. Bonds4

About 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline

4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 155344261) has the molecular formula C20H16BrF3N4O and a molecular weight of 465.27 g/mol. Its IUPAC name is 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline
PubChem CID155344261
Molecular FormulaC20H16BrF3N4O
Molecular Weight465.27 g/mol
Exact Mass464.05
IUPAC Name4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCn1cnc(-c2cc([C@@H]3CC(Br)=NO3)ccc2Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H16BrF3N4O/c1-28-10-17(25-11-28)15-7-12(18-9-19(21)27-29-18)5-6-16(15)26-14-4-2-3-13(8-14)20(22,23)24/h2-8,10-11,18,26H,9H2,1H3/t18-/m0/s1
InChIKeyRSITWCPYFXZLOF-SFHVURJKSA-N
XLogP6.02
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.27
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline (CID 155344261) is 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline is Cn1cnc(-c2cc([C@@H]3CC(Br)=NO3)ccc2Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline?
The InChIKey is RSITWCPYFXZLOF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H16BrF3N4O/c1-28-10-17(25-11-28)15-7-12(18-9-19(21)27-29-18)5-6-16(15)26-14-4-2-3-13(8-14)20(22,23)24/h2-8,10-11,18,26H,9H2,1H3/t18-/m0/s1.
What are the key properties of 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline?
4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 465.27 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 155344261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).