3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

C19H28FN3O2 — CID 118739964

IUPAC3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCN1CCN(CC2(O)CCN(C(=O)CCc3ccccc3F)C2)CC1
InChIInChI=1S/C19H28FN3O2/c1-21-10-12-22(13-11-21)14-19(25)8-9-23(15-19)18(24)7-6-16-4-2-3-5-17(16)20/h2-5,25H,6-15H2,1H3
InChIKeyPTRBTDWHMDBUAP-UHFFFAOYSA-N
MW349.45 g/mol
LogP0.97
Rot. Bonds5

About 3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 118739964) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID118739964
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Name3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCN1CCN(CC2(O)CCN(C(=O)CCc3ccccc3F)C2)CC1
InChIInChI=1S/C19H28FN3O2/c1-21-10-12-22(13-11-21)14-19(25)8-9-23(15-19)18(24)7-6-16-4-2-3-5-17(16)20/h2-5,25H,6-15H2,1H3
InChIKeyPTRBTDWHMDBUAP-UHFFFAOYSA-N
XLogP0.97
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one (CID 118739964) is 3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one is CN1CCN(CC2(O)CCN(C(=O)CCc3ccccc3F)C2)CC1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is PTRBTDWHMDBUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-21-10-12-22(13-11-21)14-19(25)8-9-23(15-19)18(24)7-6-16-4-2-3-5-17(16)20/h2-5,25H,6-15H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 349.45 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118739964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).