(4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole

C13H15F3N2O — CID 134861247

IUPAC(4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)C[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1
InChIInChI=1S/C13H15F3N2O/c1-8(2)5-10-7-19-12(18-10)11-4-3-9(6-17-11)13(14,15)16/h3-4,6,8,10H,5,7H2,1-2H3/t10-/m0/s1
InChIKeyOMIUKDHDZMSAFF-JTQLQIEISA-N
MW272.27 g/mol
LogP3.29
Rot. Bonds3

About (4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole

(4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole (PubChem CID 134861247) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is (4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole
PubChem CID134861247
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name(4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)C[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1
InChIInChI=1S/C13H15F3N2O/c1-8(2)5-10-7-19-12(18-10)11-4-3-9(6-17-11)13(14,15)16/h3-4,6,8,10H,5,7H2,1-2H3/t10-/m0/s1
InChIKeyOMIUKDHDZMSAFF-JTQLQIEISA-N
XLogP3.29
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole (CID 134861247) is (4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole is CC(C)C[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1.
What is the InChIKey of (4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is OMIUKDHDZMSAFF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-8(2)5-10-7-19-12(18-10)11-4-3-9(6-17-11)13(14,15)16/h3-4,6,8,10H,5,7H2,1-2H3/t10-/m0/s1.
What are the key properties of (4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 272.27 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methylpropyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134861247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).