2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine

C16H13BrF3N3O — CID 155344237

IUPAC2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESCc1cnc([C@H]2CC(Br)=NO2)cc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13BrF3N3O/c1-9-8-21-13(14-7-15(17)23-24-14)6-12(9)22-11-4-2-3-10(5-11)16(18,19)20/h2-6,8,14H,7H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeySJVNPAVEMZJBKB-CQSZACIVSA-N
MW400.20 g/mol
LogP5.32
Rot. Bonds3

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

2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine (PubChem CID 155344237) has the molecular formula C16H13BrF3N3O and a molecular weight of 400.20 g/mol. Its IUPAC name is 2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine.

Molecular Properties

Compound Name2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine
PubChem CID155344237
Molecular FormulaC16H13BrF3N3O
Molecular Weight400.20 g/mol
Exact Mass399.02
IUPAC Name2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESCc1cnc([C@H]2CC(Br)=NO2)cc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13BrF3N3O/c1-9-8-21-13(14-7-15(17)23-24-14)6-12(9)22-11-4-2-3-10(5-11)16(18,19)20/h2-6,8,14H,7H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeySJVNPAVEMZJBKB-CQSZACIVSA-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 2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine?
The IUPAC name of 2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine (CID 155344237) is 2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine.
What is the SMILES notation for 2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine?
The canonical SMILES for 2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine is Cc1cnc([C@H]2CC(Br)=NO2)cc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine?
The InChIKey is SJVNPAVEMZJBKB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H13BrF3N3O/c1-9-8-21-13(14-7-15(17)23-24-14)6-12(9)22-11-4-2-3-10(5-11)16(18,19)20/h2-6,8,14H,7H2,1H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine?
2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-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 2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine is sourced from PubChem (CID 155344237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).