3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C18H26FN3O2 — CID 129350156

IUPAC3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCN2C[C@H](O)C[C@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FN3O2/c1-20-8-10-21(11-9-20)18(24)6-7-22-13-16(23)12-17(22)14-2-4-15(19)5-3-14/h2-5,16-17,23H,6-13H2,1H3/t16-,17+/m1/s1
InChIKeyXPFXUCJPRLBYLO-SJORKVTESA-N
MW335.42 g/mol
LogP1.10
Rot. Bonds4

About 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 129350156) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID129350156
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCN2C[C@H](O)C[C@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FN3O2/c1-20-8-10-21(11-9-20)18(24)6-7-22-13-16(23)12-17(22)14-2-4-15(19)5-3-14/h2-5,16-17,23H,6-13H2,1H3/t16-,17+/m1/s1
InChIKeyXPFXUCJPRLBYLO-SJORKVTESA-N
XLogP1.10
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 129346026
1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129346514
3-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95894518
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 56793687
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110610609
5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 145139053
methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate
CID 97240020
3-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 129350554
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348463
[(2R)-2-(4-fluorophenyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 95729352
4-[[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N-methylbenzamide
CID 129350434

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 129350156) is 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CCN2C[C@H](O)C[C@H]2c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is XPFXUCJPRLBYLO-SJORKVTESA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-20-8-10-21(11-9-20)18(24)6-7-22-13-16(23)12-17(22)14-2-4-15(19)5-3-14/h2-5,16-17,23H,6-13H2,1H3/t16-,17+/m1/s1.
What are the key properties of 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 335.42 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 129350156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).