N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine

C16H13BrF3N3O — CID 155344484

IUPACN-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine
SMILESCc1ccc([C@@H]2CC(Br)=NO2)cc1Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C16H13BrF3N3O/c1-9-2-3-10(14-6-15(17)23-24-14)4-13(9)22-12-5-11(7-21-8-12)16(18,19)20/h2-5,7-8,14,22H,6H2,1H3/t14-/m0/s1
InChIKeyOXLWKBYCQPAXIW-AWEZNQCLSA-N
MW400.20 g/mol
LogP5.32
Rot. Bonds3

About N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine

N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine (PubChem CID 155344484) has the molecular formula C16H13BrF3N3O and a molecular weight of 400.20 g/mol. Its IUPAC name is N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound NameN-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine
PubChem CID155344484
Molecular FormulaC16H13BrF3N3O
Molecular Weight400.20 g/mol
Exact Mass399.02
IUPAC NameN-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine
SMILESCc1ccc([C@@H]2CC(Br)=NO2)cc1Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C16H13BrF3N3O/c1-9-2-3-10(14-6-15(17)23-24-14)4-13(9)22-12-5-11(7-21-8-12)16(18,19)20/h2-5,7-8,14,22H,6H2,1H3/t14-/m0/s1
InChIKeyOXLWKBYCQPAXIW-AWEZNQCLSA-N
XLogP5.32
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.20
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine (CID 155344484) is N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine is Cc1ccc([C@@H]2CC(Br)=NO2)cc1Nc1cncc(C(F)(F)F)c1.
What is the InChIKey of N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine?
The InChIKey is OXLWKBYCQPAXIW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13BrF3N3O/c1-9-2-3-10(14-6-15(17)23-24-14)4-13(9)22-12-5-11(7-21-8-12)16(18,19)20/h2-5,7-8,14,22H,6H2,1H3/t14-/m0/s1.
What are the key properties of N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine?
N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine has a molecular weight of 400.20 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 155344484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).