N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine

C23H14F9N3O — CID 141188662

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine
SMILESFC(F)(F)c1cc(CN(Cc2cnc3ccccc3c2)c2nc(C(F)(F)F)co2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H14F9N3O/c24-21(25,26)16-6-13(7-17(8-16)22(27,28)29)10-35(20-34-19(12-36-20)23(30,31)32)11-14-5-15-3-1-2-4-18(15)33-9-14/h1-9,12H,10-11H2
InChIKeyWZDJTUQBYKDDSP-UHFFFAOYSA-N
MW519.37 g/mol
LogP7.49
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine (PubChem CID 141188662) has the molecular formula C23H14F9N3O and a molecular weight of 519.37 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine
PubChem CID141188662
Molecular FormulaC23H14F9N3O
Molecular Weight519.37 g/mol
Exact Mass519.10
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine
SMILESFC(F)(F)c1cc(CN(Cc2cnc3ccccc3c2)c2nc(C(F)(F)F)co2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H14F9N3O/c24-21(25,26)16-6-13(7-17(8-16)22(27,28)29)10-35(20-34-19(12-36-20)23(30,31)32)11-14-5-15-3-1-2-4-18(15)33-9-14/h1-9,12H,10-11H2
InChIKeyWZDJTUQBYKDDSP-UHFFFAOYSA-N
XLogP7.49
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.37
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine (CID 141188662) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine is FC(F)(F)c1cc(CN(Cc2cnc3ccccc3c2)c2nc(C(F)(F)F)co2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine?
The InChIKey is WZDJTUQBYKDDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F9N3O/c24-21(25,26)16-6-13(7-17(8-16)22(27,28)29)10-35(20-34-19(12-36-20)23(30,31)32)11-14-5-15-3-1-2-4-18(15)33-9-14/h1-9,12H,10-11H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine has a molecular weight of 519.37 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine is sourced from PubChem (CID 141188662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).