[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C18H26F3N5O2 — CID 86905423

IUPAC[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCCOc1ccnc(N2CCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)n1
InChIInChI=1S/C18H26F3N5O2/c1-2-28-15-3-6-22-17(23-15)26-11-9-25(10-12-26)16(27)14-4-7-24(8-5-14)13-18(19,20)21/h3,6,14H,2,4-5,7-13H2,1H3
InChIKeyCLKJUUZEINWEIB-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.80
Rot. Bonds5

About [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 86905423) has the molecular formula C18H26F3N5O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID86905423
Molecular FormulaC18H26F3N5O2
Molecular Weight401.43 g/mol
Exact Mass401.20
IUPAC Name[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCCOc1ccnc(N2CCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)n1
InChIInChI=1S/C18H26F3N5O2/c1-2-28-15-3-6-22-17(23-15)26-11-9-25(10-12-26)16(27)14-4-7-24(8-5-14)13-18(19,20)21/h3,6,14H,2,4-5,7-13H2,1H3
InChIKeyCLKJUUZEINWEIB-UHFFFAOYSA-N
XLogP1.80
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 86905423) is [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is CCOc1ccnc(N2CCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)n1.
What is the InChIKey of [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is CLKJUUZEINWEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O2/c1-2-28-15-3-6-22-17(23-15)26-11-9-25(10-12-26)16(27)14-4-7-24(8-5-14)13-18(19,20)21/h3,6,14H,2,4-5,7-13H2,1H3.
What are the key properties of [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone has a molecular weight of 401.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 86905423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).