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

C23H21F3N4O4 — CID 58431606

IUPAC2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)CO)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C23H21F3N4O4/c24-23(25,26)21-20(34-22(28-21)16-4-2-1-3-5-16)17(32)12-15-6-7-18(27-13-15)29-8-10-30(11-9-29)19(33)14-31/h1-7,13,31H,8-12,14H2
InChIKeyWCPXRBULQXMFAO-UHFFFAOYSA-N
MW474.44 g/mol
LogP2.82
Rot. Bonds6

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

2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58431606) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58431606
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)CO)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C23H21F3N4O4/c24-23(25,26)21-20(34-22(28-21)16-4-2-1-3-5-16)17(32)12-15-6-7-18(27-13-15)29-8-10-30(11-9-29)19(33)14-31/h1-7,13,31H,8-12,14H2
InChIKeyWCPXRBULQXMFAO-UHFFFAOYSA-N
XLogP2.82
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58431606) is 2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)CO)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is WCPXRBULQXMFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c24-23(25,26)21-20(34-22(28-21)16-4-2-1-3-5-16)17(32)12-15-6-7-18(27-13-15)29-8-10-30(11-9-29)19(33)14-31/h1-7,13,31H,8-12,14H2.
What are the key properties of 2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 474.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58431606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).