1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one

C18H28F3N5O — CID 139544024

IUPAC1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
SMILESCN1CCN(C2CCN(C(=O)CCc3nccn3CC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H28F3N5O/c1-23-10-12-24(13-11-23)15-4-7-25(8-5-15)17(27)3-2-16-22-6-9-26(16)14-18(19,20)21/h6,9,15H,2-5,7-8,10-14H2,1H3
InChIKeyGUZOUSFUDFKUAN-UHFFFAOYSA-N
MW387.45 g/mol
LogP1.62
Rot. Bonds5

About 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one

1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one (PubChem CID 139544024) has the molecular formula C18H28F3N5O and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
PubChem CID139544024
Molecular FormulaC18H28F3N5O
Molecular Weight387.45 g/mol
Exact Mass387.22
IUPAC Name1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
SMILESCN1CCN(C2CCN(C(=O)CCc3nccn3CC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H28F3N5O/c1-23-10-12-24(13-11-23)15-4-7-25(8-5-15)17(27)3-2-16-22-6-9-26(16)14-18(19,20)21/h6,9,15H,2-5,7-8,10-14H2,1H3
InChIKeyGUZOUSFUDFKUAN-UHFFFAOYSA-N
XLogP1.62
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one (CID 139544024) is 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one is CN1CCN(C2CCN(C(=O)CCc3nccn3CC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The InChIKey is GUZOUSFUDFKUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O/c1-23-10-12-24(13-11-23)15-4-7-25(8-5-15)17(27)3-2-16-22-6-9-26(16)14-18(19,20)21/h6,9,15H,2-5,7-8,10-14H2,1H3.
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one has a molecular weight of 387.45 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one is sourced from PubChem (CID 139544024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).