2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol

C20H24F4N4O3S — CID 118872129

IUPAC2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(O)C(F)(F)F)cn1
InChIInChI=1S/C20H24F4N4O3S/c1-12(2)16-11-27(14-4-5-15(21)17(8-14)32(3,30)31)6-7-28(16)19-25-9-13(10-26-19)18(29)20(22,23)24/h4-5,8-10,12,16,18,29H,6-7,11H2,1-3H3/t16-,18?/m0/s1
InChIKeyQHNIUHGGWGTKNW-ATNAJCNCSA-N
MW476.50 g/mol
LogP2.97
Rot. Bonds5

About 2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol

2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118872129) has the molecular formula C20H24F4N4O3S and a molecular weight of 476.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID118872129
Molecular FormulaC20H24F4N4O3S
Molecular Weight476.50 g/mol
Exact Mass476.15
IUPAC Name2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(O)C(F)(F)F)cn1
InChIInChI=1S/C20H24F4N4O3S/c1-12(2)16-11-27(14-4-5-15(21)17(8-14)32(3,30)31)6-7-28(16)19-25-9-13(10-26-19)18(29)20(22,23)24/h4-5,8-10,12,16,18,29H,6-7,11H2,1-3H3/t16-,18?/m0/s1
InChIKeyQHNIUHGGWGTKNW-ATNAJCNCSA-N
XLogP2.97
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118872129) is 2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol is CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(O)C(F)(F)F)cn1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is QHNIUHGGWGTKNW-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H24F4N4O3S/c1-12(2)16-11-27(14-4-5-15(21)17(8-14)32(3,30)31)6-7-28(16)19-25-9-13(10-26-19)18(29)20(22,23)24/h4-5,8-10,12,16,18,29H,6-7,11H2,1-3H3/t16-,18?/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol?
2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 476.50 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118872129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).