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

C21H18BrF3N4O — CID 163393605

IUPAC4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESCn1cnc(-c2cc(C3CC(Br)=NO3)ccc2NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H18BrF3N4O/c1-29-11-18(27-12-29)16-8-14(19-9-20(22)28-30-19)4-7-17(16)26-10-13-2-5-15(6-3-13)21(23,24)25/h2-8,11-12,19,26H,9-10H2,1H3
InChIKeyVVHUIPGLQNDJRY-UHFFFAOYSA-N
MW479.30 g/mol
LogP5.89
Rot. Bonds5

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

4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 163393605) has the molecular formula C21H18BrF3N4O and a molecular weight of 479.30 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID163393605
Molecular FormulaC21H18BrF3N4O
Molecular Weight479.30 g/mol
Exact Mass478.06
IUPAC Name4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESCn1cnc(-c2cc(C3CC(Br)=NO3)ccc2NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H18BrF3N4O/c1-29-11-18(27-12-29)16-8-14(19-9-20(22)28-30-19)4-7-17(16)26-10-13-2-5-15(6-3-13)21(23,24)25/h2-8,11-12,19,26H,9-10H2,1H3
InChIKeyVVHUIPGLQNDJRY-UHFFFAOYSA-N
XLogP5.89
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.30
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline (CID 163393605) is 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline is Cn1cnc(-c2cc(C3CC(Br)=NO3)ccc2NCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is VVHUIPGLQNDJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N4O/c1-29-11-18(27-12-29)16-8-14(19-9-20(22)28-30-19)4-7-17(16)26-10-13-2-5-15(6-3-13)21(23,24)25/h2-8,11-12,19,26H,9-10H2,1H3.
What are the key properties of 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline?
4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 479.30 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 163393605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).