2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine

C23H24F3N3O — CID 145469234

IUPAC2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
SMILESC=C(NC)C(NC(CCc1ccc(C(F)(F)F)cc1)c1ccon1)c1ccccc1
InChIInChI=1S/C23H24F3N3O/c1-16(27-2)22(18-6-4-3-5-7-18)28-20(21-14-15-30-29-21)13-10-17-8-11-19(12-9-17)23(24,25)26/h3-9,11-12,14-15,20,22,27-28H,1,10,13H2,2H3
InChIKeyDICMSTNXBFYYRS-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.43
Rot. Bonds9

About 2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine

2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine (PubChem CID 145469234) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
PubChem CID145469234
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
SMILESC=C(NC)C(NC(CCc1ccc(C(F)(F)F)cc1)c1ccon1)c1ccccc1
InChIInChI=1S/C23H24F3N3O/c1-16(27-2)22(18-6-4-3-5-7-18)28-20(21-14-15-30-29-21)13-10-17-8-11-19(12-9-17)23(24,25)26/h3-9,11-12,14-15,20,22,27-28H,1,10,13H2,2H3
InChIKeyDICMSTNXBFYYRS-UHFFFAOYSA-N
XLogP5.43
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine?
The IUPAC name of 2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine (CID 145469234) is 2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine.
What is the SMILES notation for 2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine?
The canonical SMILES for 2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine is C=C(NC)C(NC(CCc1ccc(C(F)(F)F)cc1)c1ccon1)c1ccccc1.
What is the InChIKey of 2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine?
The InChIKey is DICMSTNXBFYYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-16(27-2)22(18-6-4-3-5-7-18)28-20(21-14-15-30-29-21)13-10-17-8-11-19(12-9-17)23(24,25)26/h3-9,11-12,14-15,20,22,27-28H,1,10,13H2,2H3.
What are the key properties of 2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine?
2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine has a molecular weight of 415.46 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-1-N-[1-(1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine is sourced from PubChem (CID 145469234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).