(2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one

C23H40F2N2O5 — CID 138525337

IUPAC(2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
SMILESCC(CCCO[C@H]1CCN(C2CCOC2)C[C@H]1F)O[C@H]1CCN(C(=O)[C@H](C)CO)C[C@H]1F
InChIInChI=1S/C23H40F2N2O5/c1-16(14-28)23(29)27-9-6-22(20(25)13-27)32-17(2)4-3-10-31-21-5-8-26(12-19(21)24)18-7-11-30-15-18/h16-22,28H,3-15H2,1-2H3/t16-,17?,18?,19-,20-,21+,22+/m1/s1
InChIKeyAOEIMPVFYWKAOZ-PKQVIPBYSA-N
MW462.58 g/mol
LogP1.96
Rot. Bonds10

About (2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one

(2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one (PubChem CID 138525337) has the molecular formula C23H40F2N2O5 and a molecular weight of 462.58 g/mol. Its IUPAC name is (2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
PubChem CID138525337
Molecular FormulaC23H40F2N2O5
Molecular Weight462.58 g/mol
Exact Mass462.29
IUPAC Name(2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
SMILESCC(CCCO[C@H]1CCN(C2CCOC2)C[C@H]1F)O[C@H]1CCN(C(=O)[C@H](C)CO)C[C@H]1F
InChIInChI=1S/C23H40F2N2O5/c1-16(14-28)23(29)27-9-6-22(20(25)13-27)32-17(2)4-3-10-31-21-5-8-26(12-19(21)24)18-7-11-30-15-18/h16-22,28H,3-15H2,1-2H3/t16-,17?,18?,19-,20-,21+,22+/m1/s1
InChIKeyAOEIMPVFYWKAOZ-PKQVIPBYSA-N
XLogP1.96
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one with MolForge

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Related Compounds

(2R)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
CID 121265292
(3R,4S)-4-ethoxy-3-fluoro-1-(oxolan-3-yl)piperidine
CID 135291777
1-[(3S,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone
CID 121261768
3-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 170768798
2-methyl-3-(methylamino)-1-(3-morpholin-4-ylpyrrolidin-1-yl)propan-1-one;dihydrochloride
CID 119858160
1-(oxolan-3-yl)-N-propan-2-ylpyrrolidin-3-amine
CID 80715611
methyl 1-(oxolan-3-yl)piperidine-3-carboxylate
CID 115536991
tert-butyl (3R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluoropiperidine-1-carboxylate
CID 175554462
1-[4-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]oxypiperidin-1-yl]-2-methylpropan-1-one
CID 156707530
(3,5-dimethylpyrazolidin-4-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
CID 138525351
ethane;1-[4-[(4-ethoxy-3-fluoropiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 156707654
(3S)-1-(oxolan-3-yl)pyrrolidin-3-ol
CID 115277616

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one (CID 138525337) is (2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one is CC(CCCO[C@H]1CCN(C2CCOC2)C[C@H]1F)O[C@H]1CCN(C(=O)[C@H](C)CO)C[C@H]1F.
What is the InChIKey of (2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?
The InChIKey is AOEIMPVFYWKAOZ-PKQVIPBYSA-N. The full InChI is InChI=1S/C23H40F2N2O5/c1-16(14-28)23(29)27-9-6-22(20(25)13-27)32-17(2)4-3-10-31-21-5-8-26(12-19(21)24)18-7-11-30-15-18/h16-22,28H,3-15H2,1-2H3/t16-,17?,18?,19-,20-,21+,22+/m1/s1.
What are the key properties of (2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?
(2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one has a molecular weight of 462.58 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R,4S)-3-fluoro-4-[5-[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]oxypentan-2-yloxy]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 138525337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).