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

C16H13BrF3N3O — CID 155344447

IUPACN-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1ccc([C@@H]2CC(Br)=NO2)cc1Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H13BrF3N3O/c1-9-2-3-10(13-7-14(17)23-24-13)6-12(9)22-15-5-4-11(8-21-15)16(18,19)20/h2-6,8,13H,7H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyYSEKCDMAUKELNC-ZDUSSCGKSA-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-2-amine

N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 155344447) 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-2-amine.

Molecular Properties

Compound NameN-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID155344447
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-2-amine
SMILESCc1ccc([C@@H]2CC(Br)=NO2)cc1Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H13BrF3N3O/c1-9-2-3-10(13-7-14(17)23-24-13)6-12(9)22-15-5-4-11(8-21-15)16(18,19)20/h2-6,8,13H,7H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyYSEKCDMAUKELNC-ZDUSSCGKSA-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-2-amine?
The IUPAC name of N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-2-amine (CID 155344447) is N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-2-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-2-amine?
The canonical SMILES for N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-2-amine is Cc1ccc([C@@H]2CC(Br)=NO2)cc1Nc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is YSEKCDMAUKELNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13BrF3N3O/c1-9-2-3-10(13-7-14(17)23-24-13)6-12(9)22-15-5-4-11(8-21-15)16(18,19)20/h2-6,8,13H,7H2,1H3,(H,21,22)/t13-/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-2-amine?
N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-2-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-2-amine is sourced from PubChem (CID 155344447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).