[1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate

C19H26F3N5O4 — CID 118191199

IUPAC[1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
SMILESCOc1cc(N2CCC(N(C)C(=O)OC3CCCN(C(=O)C(F)(F)F)C3)CC2)ncn1
InChIInChI=1S/C19H26F3N5O4/c1-25(13-5-8-26(9-6-13)15-10-16(30-2)24-12-23-15)18(29)31-14-4-3-7-27(11-14)17(28)19(20,21)22/h10,12-14H,3-9,11H2,1-2H3
InChIKeyQKULFZASJBXESY-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.08
Rot. Bonds4

About [1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate

[1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate (PubChem CID 118191199) has the molecular formula C19H26F3N5O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
PubChem CID118191199
Molecular FormulaC19H26F3N5O4
Molecular Weight445.44 g/mol
Exact Mass445.19
IUPAC Name[1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
SMILESCOc1cc(N2CCC(N(C)C(=O)OC3CCCN(C(=O)C(F)(F)F)C3)CC2)ncn1
InChIInChI=1S/C19H26F3N5O4/c1-25(13-5-8-26(9-6-13)15-10-16(30-2)24-12-23-15)18(29)31-14-4-3-7-27(11-14)17(28)19(20,21)22/h10,12-14H,3-9,11H2,1-2H3
InChIKeyQKULFZASJBXESY-UHFFFAOYSA-N
XLogP2.08
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of [1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate (CID 118191199) is [1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for [1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for [1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate is COc1cc(N2CCC(N(C)C(=O)OC3CCCN(C(=O)C(F)(F)F)C3)CC2)ncn1.
What is the InChIKey of [1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate?
The InChIKey is QKULFZASJBXESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O4/c1-25(13-5-8-26(9-6-13)15-10-16(30-2)24-12-23-15)18(29)31-14-4-3-7-27(11-14)17(28)19(20,21)22/h10,12-14H,3-9,11H2,1-2H3.
What are the key properties of [1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate?
[1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate has a molecular weight of 445.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 118191199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).