2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate

C18H24F4N4O2 — CID 59252370

IUPAC2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCc1ncc(F)c(N2CCC(C3CCN(C(=O)OCC(F)(F)F)CC3)CC2)n1
InChIInChI=1S/C18H24F4N4O2/c1-12-23-10-15(19)16(24-12)25-6-2-13(3-7-25)14-4-8-26(9-5-14)17(27)28-11-18(20,21)22/h10,13-14H,2-9,11H2,1H3
InChIKeyGADLJRPJJZWGJN-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.55
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 59252370) has the molecular formula C18H24F4N4O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
PubChem CID59252370
Molecular FormulaC18H24F4N4O2
Molecular Weight404.41 g/mol
Exact Mass404.18
IUPAC Name2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCc1ncc(F)c(N2CCC(C3CCN(C(=O)OCC(F)(F)F)CC3)CC2)n1
InChIInChI=1S/C18H24F4N4O2/c1-12-23-10-15(19)16(24-12)25-6-2-13(3-7-25)14-4-8-26(9-5-14)17(27)28-11-18(20,21)22/h10,13-14H,2-9,11H2,1H3
InChIKeyGADLJRPJJZWGJN-UHFFFAOYSA-N
XLogP3.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (CID 59252370) is 2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is Cc1ncc(F)c(N2CCC(C3CCN(C(=O)OCC(F)(F)F)CC3)CC2)n1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is GADLJRPJJZWGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4N4O2/c1-12-23-10-15(19)16(24-12)25-6-2-13(3-7-25)14-4-8-26(9-5-14)17(27)28-11-18(20,21)22/h10,13-14H,2-9,11H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 404.41 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59252370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).