1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one

C17H23FN2O2 — CID 170397058

IUPAC1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one
SMILESCc1ccc(F)c(C(=O)N2CCN(C(=O)C(C)C)CC2C)c1
InChIInChI=1S/C17H23FN2O2/c1-11(2)16(21)19-7-8-20(13(4)10-19)17(22)14-9-12(3)5-6-15(14)18/h5-6,9,11,13H,7-8,10H2,1-4H3
InChIKeyPDVQKANDBKEDRG-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.46
Rot. Bonds2

About 1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one

1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one (PubChem CID 170397058) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one
PubChem CID170397058
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one
SMILESCc1ccc(F)c(C(=O)N2CCN(C(=O)C(C)C)CC2C)c1
InChIInChI=1S/C17H23FN2O2/c1-11(2)16(21)19-7-8-20(13(4)10-19)17(22)14-9-12(3)5-6-15(14)18/h5-6,9,11,13H,7-8,10H2,1-4H3
InChIKeyPDVQKANDBKEDRG-UHFFFAOYSA-N
XLogP2.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one (CID 170397058) is 1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one is Cc1ccc(F)c(C(=O)N2CCN(C(=O)C(C)C)CC2C)c1.
What is the InChIKey of 1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is PDVQKANDBKEDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-11(2)16(21)19-7-8-20(13(4)10-19)17(22)14-9-12(3)5-6-15(14)18/h5-6,9,11,13H,7-8,10H2,1-4H3.
What are the key properties of 1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one?
1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 306.38 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 170397058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).