1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one

C23H33F2N3O3 — CID 129454251

IUPAC1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCOc1ccc(CN2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)cc1
InChIInChI=1S/C23H33F2N3O3/c24-23(25)8-12-27(13-9-23)20-16-26(17-21(20)29)15-18-4-6-19(7-5-18)31-14-2-11-28-10-1-3-22(28)30/h4-7,20-21,29H,1-3,8-17H2/t20-,21-/m0/s1
InChIKeyDFIOAEKPNJPKEX-SFTDATJTSA-N
MW437.53 g/mol
LogP2.35
Rot. Bonds8

About 1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one

1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one (PubChem CID 129454251) has the molecular formula C23H33F2N3O3 and a molecular weight of 437.53 g/mol. Its IUPAC name is 1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
PubChem CID129454251
Molecular FormulaC23H33F2N3O3
Molecular Weight437.53 g/mol
Exact Mass437.25
IUPAC Name1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCOc1ccc(CN2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)cc1
InChIInChI=1S/C23H33F2N3O3/c24-23(25)8-12-27(13-9-23)20-16-26(17-21(20)29)15-18-4-6-19(7-5-18)31-14-2-11-28-10-1-3-22(28)30/h4-7,20-21,29H,1-3,8-17H2/t20-,21-/m0/s1
InChIKeyDFIOAEKPNJPKEX-SFTDATJTSA-N
XLogP2.35
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one (CID 129454251) is 1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one is O=C1CCCN1CCCOc1ccc(CN2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)cc1.
What is the InChIKey of 1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one?
The InChIKey is DFIOAEKPNJPKEX-SFTDATJTSA-N. The full InChI is InChI=1S/C23H33F2N3O3/c24-23(25)8-12-27(13-9-23)20-16-26(17-21(20)29)15-18-4-6-19(7-5-18)31-14-2-11-28-10-1-3-22(28)30/h4-7,20-21,29H,1-3,8-17H2/t20-,21-/m0/s1.
What are the key properties of 1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one?
1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one has a molecular weight of 437.53 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one is sourced from PubChem (CID 129454251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).