(4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole

C14H17F3N2O — CID 164683155

IUPAC(4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole
SMILESCC(C)[C@@H]1N=C(c2ccc(C(F)(F)F)cn2)OC1(C)C
InChIInChI=1S/C14H17F3N2O/c1-8(2)11-13(3,4)20-12(19-11)10-6-5-9(7-18-10)14(15,16)17/h5-8,11H,1-4H3/t11-/m0/s1
InChIKeyMTMCTZMZOXUCOU-NSHDSACASA-N
MW286.30 g/mol
LogP3.68
Rot. Bonds2

About (4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole

(4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole (PubChem CID 164683155) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole
PubChem CID164683155
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name(4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole
SMILESCC(C)[C@@H]1N=C(c2ccc(C(F)(F)F)cn2)OC1(C)C
InChIInChI=1S/C14H17F3N2O/c1-8(2)11-13(3,4)20-12(19-11)10-6-5-9(7-18-10)14(15,16)17/h5-8,11H,1-4H3/t11-/m0/s1
InChIKeyMTMCTZMZOXUCOU-NSHDSACASA-N
XLogP3.68
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole?
The IUPAC name of (4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole (CID 164683155) is (4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole.
What is the SMILES notation for (4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole?
The canonical SMILES for (4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole is CC(C)[C@@H]1N=C(c2ccc(C(F)(F)F)cn2)OC1(C)C.
What is the InChIKey of (4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole?
The InChIKey is MTMCTZMZOXUCOU-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-8(2)11-13(3,4)20-12(19-11)10-6-5-9(7-18-10)14(15,16)17/h5-8,11H,1-4H3/t11-/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole?
(4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole has a molecular weight of 286.30 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-4-propan-2-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-1,3-oxazole is sourced from PubChem (CID 164683155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).