3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one

C26H40FN3O4 — CID 69174547

IUPAC3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
SMILESCOC(C[C@@H]1CNC[C@H](N2CCCC(O)C2)C1c1cccc(F)c1C)C(=O)N1CCCC(O)C1
InChIInChI=1S/C26H40FN3O4/c1-17-21(8-3-9-22(17)27)25-18(13-28-14-23(25)29-10-4-6-19(31)15-29)12-24(34-2)26(33)30-11-5-7-20(32)16-30/h3,8-9,18-20,23-25,28,31-32H,4-7,10-16H2,1-2H3/t18-,19?,20?,23+,24?,25?/m1/s1
InChIKeyYOOIITDOXKROBN-WYQMXMISSA-N
MW477.62 g/mol
LogP1.65
Rot. Bonds6

About 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one

3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one (PubChem CID 69174547) has the molecular formula C26H40FN3O4 and a molecular weight of 477.62 g/mol. Its IUPAC name is 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one.

Molecular Properties

Compound Name3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
PubChem CID69174547
Molecular FormulaC26H40FN3O4
Molecular Weight477.62 g/mol
Exact Mass477.30
IUPAC Name3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
SMILESCOC(C[C@@H]1CNC[C@H](N2CCCC(O)C2)C1c1cccc(F)c1C)C(=O)N1CCCC(O)C1
InChIInChI=1S/C26H40FN3O4/c1-17-21(8-3-9-22(17)27)25-18(13-28-14-23(25)29-10-4-6-19(31)15-29)12-24(34-2)26(33)30-11-5-7-20(32)16-30/h3,8-9,18-20,23-25,28,31-32H,4-7,10-16H2,1-2H3/t18-,19?,20?,23+,24?,25?/m1/s1
InChIKeyYOOIITDOXKROBN-WYQMXMISSA-N
XLogP1.65
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
CID 69173256
[(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 173145293
3-amino-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
CID 106111292
[2-(2,6-difluorophenyl)cyclopropyl]-(3-hydroxypiperidin-1-yl)methanone
CID 111421550
2-(2,6-dimethylphenoxy)-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 27876650
(3R)-N-[(2R)-2-(2-fluorophenoxy)butyl]-3-hydroxypiperidine-1-carboxamide
CID 97025731
(2-amino-6-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211671
(3-amino-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43502725
5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one
CID 69174513
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
1-(3-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43428067
1-(3-hydroxypiperidin-1-yl)-2,2-diphenylethanone
CID 110868603

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one?
The IUPAC name of 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one (CID 69174547) is 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one.
What is the SMILES notation for 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one?
The canonical SMILES for 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one is COC(C[C@@H]1CNC[C@H](N2CCCC(O)C2)C1c1cccc(F)c1C)C(=O)N1CCCC(O)C1.
What is the InChIKey of 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one?
The InChIKey is YOOIITDOXKROBN-WYQMXMISSA-N. The full InChI is InChI=1S/C26H40FN3O4/c1-17-21(8-3-9-22(17)27)25-18(13-28-14-23(25)29-10-4-6-19(31)15-29)12-24(34-2)26(33)30-11-5-7-20(32)16-30/h3,8-9,18-20,23-25,28,31-32H,4-7,10-16H2,1-2H3/t18-,19?,20?,23+,24?,25?/m1/s1.
What are the key properties of 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one?
3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one has a molecular weight of 477.62 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one is sourced from PubChem (CID 69174547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).