2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine

C23H20ClF3N4O2 — CID 67324328

IUPAC2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine
SMILESCC(CN)(CCc1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H20ClF3N4O2/c1-22(13-28,18-12-32-20(29-18)15-5-7-17(24)8-6-15)10-9-14-3-2-4-16(11-14)19-30-21(33-31-19)23(25,26)27/h2-8,11-12H,9-10,13,28H2,1H3
InChIKeyDITQZHHZKKBQMM-UHFFFAOYSA-N
MW476.89 g/mol
LogP5.91
Rot. Bonds7

About 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine

2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine (PubChem CID 67324328) has the molecular formula C23H20ClF3N4O2 and a molecular weight of 476.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine
PubChem CID67324328
Molecular FormulaC23H20ClF3N4O2
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Name2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine
SMILESCC(CN)(CCc1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H20ClF3N4O2/c1-22(13-28,18-12-32-20(29-18)15-5-7-17(24)8-6-15)10-9-14-3-2-4-16(11-14)19-30-21(33-31-19)23(25,26)27/h2-8,11-12H,9-10,13,28H2,1H3
InChIKeyDITQZHHZKKBQMM-UHFFFAOYSA-N
XLogP5.91
TPSA90.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine?
The IUPAC name of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine (CID 67324328) is 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine is CC(CN)(CCc1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine?
The InChIKey is DITQZHHZKKBQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O2/c1-22(13-28,18-12-32-20(29-18)15-5-7-17(24)8-6-15)10-9-14-3-2-4-16(11-14)19-30-21(33-31-19)23(25,26)27/h2-8,11-12H,9-10,13,28H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine?
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine has a molecular weight of 476.89 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine is sourced from PubChem (CID 67324328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).