1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone

C21H19F3N4O2 — CID 58431740

IUPAC1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone
SMILESO=C(Cc1ccc(N2CCNCC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)19-18(27-20(30-19)15-4-2-1-3-5-15)16(29)12-14-6-7-17(26-13-14)28-10-8-25-9-11-28/h1-7,13,25H,8-12H2
InChIKeyOJFOIGIFIDFENP-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.59
Rot. Bonds5

About 1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone

1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone (PubChem CID 58431740) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone
PubChem CID58431740
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone
SMILESO=C(Cc1ccc(N2CCNCC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)19-18(27-20(30-19)15-4-2-1-3-5-15)16(29)12-14-6-7-17(26-13-14)28-10-8-25-9-11-28/h1-7,13,25H,8-12H2
InChIKeyOJFOIGIFIDFENP-UHFFFAOYSA-N
XLogP3.59
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone?
The IUPAC name of 1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone (CID 58431740) is 1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone is O=C(Cc1ccc(N2CCNCC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.
What is the InChIKey of 1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone?
The InChIKey is OJFOIGIFIDFENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)19-18(27-20(30-19)15-4-2-1-3-5-15)16(29)12-14-6-7-17(26-13-14)28-10-8-25-9-11-28/h1-7,13,25H,8-12H2.
What are the key properties of 1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone?
1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone has a molecular weight of 416.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone is sourced from PubChem (CID 58431740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).