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

C20H17F3N4O — CID 155732724

IUPAC5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCn1cnc(-c2ccc(C3CC=NO3)cc2Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H17F3N4O/c1-27-11-18(24-12-27)16-6-5-13(19-7-8-25-28-19)9-17(16)26-15-4-2-3-14(10-15)20(21,22)23/h2-6,8-12,19,26H,7H2,1H3
InChIKeyYBESAMXFRASOHJ-UHFFFAOYSA-N
MW386.38 g/mol
LogP5.30
Rot. Bonds4

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

5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 155732724) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is 5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline
PubChem CID155732724
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCn1cnc(-c2ccc(C3CC=NO3)cc2Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H17F3N4O/c1-27-11-18(24-12-27)16-6-5-13(19-7-8-25-28-19)9-17(16)26-15-4-2-3-14(10-15)20(21,22)23/h2-6,8-12,19,26H,7H2,1H3
InChIKeyYBESAMXFRASOHJ-UHFFFAOYSA-N
XLogP5.30
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline (CID 155732724) is 5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline is Cn1cnc(-c2ccc(C3CC=NO3)cc2Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline?
The InChIKey is YBESAMXFRASOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c1-27-11-18(24-12-27)16-6-5-13(19-7-8-25-28-19)9-17(16)26-15-4-2-3-14(10-15)20(21,22)23/h2-6,8-12,19,26H,7H2,1H3.
What are the key properties of 5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline?
5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 386.38 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 155732724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).