1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol

C21H19Cl2F3N4O2 — CID 2810107

IUPAC1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
SMILESOC(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cc(-c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C21H19Cl2F3N4O2/c22-15-7-13(8-16(23)9-15)17-10-19(32-28-17)18(31)12-29-3-5-30(6-4-29)20-2-1-14(11-27-20)21(24,25)26/h1-2,7-11,18,31H,3-6,12H2
InChIKeyQQIQISPOBDZSHO-UHFFFAOYSA-N
MW487.31 g/mol
LogP4.92
Rot. Bonds5

About 1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol

1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol (PubChem CID 2810107) has the molecular formula C21H19Cl2F3N4O2 and a molecular weight of 487.31 g/mol. Its IUPAC name is 1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
PubChem CID2810107
Molecular FormulaC21H19Cl2F3N4O2
Molecular Weight487.31 g/mol
Exact Mass486.08
IUPAC Name1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
SMILESOC(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cc(-c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C21H19Cl2F3N4O2/c22-15-7-13(8-16(23)9-15)17-10-19(32-28-17)18(31)12-29-3-5-30(6-4-29)20-2-1-14(11-27-20)21(24,25)26/h1-2,7-11,18,31H,3-6,12H2
InChIKeyQQIQISPOBDZSHO-UHFFFAOYSA-N
XLogP4.92
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol?
The IUPAC name of 1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol (CID 2810107) is 1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol?
The canonical SMILES for 1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol is OC(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cc(-c2cc(Cl)cc(Cl)c2)no1.
What is the InChIKey of 1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol?
The InChIKey is QQIQISPOBDZSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O2/c22-15-7-13(8-16(23)9-15)17-10-19(32-28-17)18(31)12-29-3-5-30(6-4-29)20-2-1-14(11-27-20)21(24,25)26/h1-2,7-11,18,31H,3-6,12H2.
What are the key properties of 1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol?
1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol has a molecular weight of 487.31 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 2810107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).