1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine

C23H22Cl2F3N3O — CID 89203475

IUPAC1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine
SMILESC=C(CNC(=C)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C)NC
InChIInChI=1S/C23H22Cl2F3N3O/c1-13-7-16(5-6-20(13)15(3)30-12-14(2)29-4)21-11-22(32-31-21,23(26,27)28)17-8-18(24)10-19(25)9-17/h5-10,29-30H,2-3,11-12H2,1,4H3
InChIKeyLSOHYTFZYCUJNT-UHFFFAOYSA-N
MW484.35 g/mol
LogP6.18
Rot. Bonds7

About 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine

1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine (PubChem CID 89203475) has the molecular formula C23H22Cl2F3N3O and a molecular weight of 484.35 g/mol. Its IUPAC name is 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine
PubChem CID89203475
Molecular FormulaC23H22Cl2F3N3O
Molecular Weight484.35 g/mol
Exact Mass483.11
IUPAC Name1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine
SMILESC=C(CNC(=C)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C)NC
InChIInChI=1S/C23H22Cl2F3N3O/c1-13-7-16(5-6-20(13)15(3)30-12-14(2)29-4)21-11-22(32-31-21,23(26,27)28)17-8-18(24)10-19(25)9-17/h5-10,29-30H,2-3,11-12H2,1,4H3
InChIKeyLSOHYTFZYCUJNT-UHFFFAOYSA-N
XLogP6.18
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.35
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine?
The IUPAC name of 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine (CID 89203475) is 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine.
What is the SMILES notation for 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine?
The canonical SMILES for 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine is C=C(CNC(=C)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C)NC.
What is the InChIKey of 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine?
The InChIKey is LSOHYTFZYCUJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N3O/c1-13-7-16(5-6-20(13)15(3)30-12-14(2)29-4)21-11-22(32-31-21,23(26,27)28)17-8-18(24)10-19(25)9-17/h5-10,29-30H,2-3,11-12H2,1,4H3.
What are the key properties of 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine?
1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine has a molecular weight of 484.35 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-methylprop-2-ene-1,2-diamine is sourced from PubChem (CID 89203475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).