2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol

C20H19F3N4O3S — CID 69412906

IUPAC2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncc(C(O)C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)18(28)16-12-24-19(25-13-16)26-7-9-27(10-8-26)31(29,30)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,18,28H,7-10H2
InChIKeyIKEXHSRMFDIHNX-UHFFFAOYSA-N
MW452.46 g/mol
LogP2.74
Rot. Bonds4

About 2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol

2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol (PubChem CID 69412906) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol
PubChem CID69412906
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncc(C(O)C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)18(28)16-12-24-19(25-13-16)26-7-9-27(10-8-26)31(29,30)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,18,28H,7-10H2
InChIKeyIKEXHSRMFDIHNX-UHFFFAOYSA-N
XLogP2.74
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol (CID 69412906) is 2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol is O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncc(C(O)C(F)(F)F)cn2)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol?
The InChIKey is IKEXHSRMFDIHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c21-20(22,23)18(28)16-12-24-19(25-13-16)26-7-9-27(10-8-26)31(29,30)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,18,28H,7-10H2.
What are the key properties of 2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol?
2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol has a molecular weight of 452.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethanol is sourced from PubChem (CID 69412906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).