2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C20H21F3N6O — CID 130366436

IUPAC2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCC(c1ccc2cccnc2n1)N1CCN(c2ncc(C(O)C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F3N6O/c1-13(16-5-4-14-3-2-6-24-18(14)27-16)28-7-9-29(10-8-28)19-25-11-15(12-26-19)17(30)20(21,22)23/h2-6,11-13,17,30H,7-10H2,1H3
InChIKeyUDZOOLTXUPDDLO-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.90
Rot. Bonds4

About 2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol

2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 130366436) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID130366436
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCC(c1ccc2cccnc2n1)N1CCN(c2ncc(C(O)C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F3N6O/c1-13(16-5-4-14-3-2-6-24-18(14)27-16)28-7-9-29(10-8-28)19-25-11-15(12-26-19)17(30)20(21,22)23/h2-6,11-13,17,30H,7-10H2,1H3
InChIKeyUDZOOLTXUPDDLO-UHFFFAOYSA-N
XLogP2.90
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.90
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-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 130366436) is 2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol is CC(c1ccc2cccnc2n1)N1CCN(c2ncc(C(O)C(F)(F)F)cn2)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is UDZOOLTXUPDDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-13(16-5-4-14-3-2-6-24-18(14)27-16)28-7-9-29(10-8-28)19-25-11-15(12-26-19)17(30)20(21,22)23/h2-6,11-13,17,30H,7-10H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
2,2,2-trifluoro-1-[2-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 418.42 g/mol, XLogP of 2.90, 4 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-[4-[1-(1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 130366436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).