(4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole

C16H13F3N2O — CID 139187377

IUPAC(4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole
SMILESCc1ccc([C@]2(C(F)(F)F)N=CO[C@H]2c2ccccn2)cc1
InChIInChI=1S/C16H13F3N2O/c1-11-5-7-12(8-6-11)15(16(17,18)19)14(22-10-21-15)13-4-2-3-9-20-13/h2-10,14H,1H3/t14-,15-/m0/s1
InChIKeyWARUTNRKEULVQC-GJZGRUSLSA-N
MW306.29 g/mol
LogP3.95
Rot. Bonds2

About (4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole

(4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole (PubChem CID 139187377) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is (4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole
PubChem CID139187377
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name(4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole
SMILESCc1ccc([C@]2(C(F)(F)F)N=CO[C@H]2c2ccccn2)cc1
InChIInChI=1S/C16H13F3N2O/c1-11-5-7-12(8-6-11)15(16(17,18)19)14(22-10-21-15)13-4-2-3-9-20-13/h2-10,14H,1H3/t14-,15-/m0/s1
InChIKeyWARUTNRKEULVQC-GJZGRUSLSA-N
XLogP3.95
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole (CID 139187377) is (4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole is Cc1ccc([C@]2(C(F)(F)F)N=CO[C@H]2c2ccccn2)cc1.
What is the InChIKey of (4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole?
The InChIKey is WARUTNRKEULVQC-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H13F3N2O/c1-11-5-7-12(8-6-11)15(16(17,18)19)14(22-10-21-15)13-4-2-3-9-20-13/h2-10,14H,1H3/t14-,15-/m0/s1.
What are the key properties of (4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole?
(4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole has a molecular weight of 306.29 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole is sourced from PubChem (CID 139187377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).