[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

C31H36FN3O3 — CID 69173297

IUPAC[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1[C@@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCCCN(C)C)C[C@H]1C(=O)c1ccccn1
InChIInChI=1S/C31H36FN3O3/c1-21-24(12-9-13-27(21)32)29-25(30(37)22-10-8-11-23(36)18-22)19-35(17-7-6-16-34(2)3)20-26(29)31(38)28-14-4-5-15-33-28/h4-5,8-15,18,25-26,29,36H,6-7,16-17,19-20H2,1-3H3/t25-,26+,29+/m0/s1
InChIKeyGYCRLYNCNYIQME-IWVFXYMLSA-N
MW517.65 g/mol
LogP4.97
Rot. Bonds10

About [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 69173297) has the molecular formula C31H36FN3O3 and a molecular weight of 517.65 g/mol. Its IUPAC name is [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
PubChem CID69173297
Molecular FormulaC31H36FN3O3
Molecular Weight517.65 g/mol
Exact Mass517.27
IUPAC Name[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1[C@@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCCCN(C)C)C[C@H]1C(=O)c1ccccn1
InChIInChI=1S/C31H36FN3O3/c1-21-24(12-9-13-27(21)32)29-25(30(37)22-10-8-11-23(36)18-22)19-35(17-7-6-16-34(2)3)20-26(29)31(38)28-14-4-5-15-33-28/h4-5,8-15,18,25-26,29,36H,6-7,16-17,19-20H2,1-3H3/t25-,26+,29+/m0/s1
InChIKeyGYCRLYNCNYIQME-IWVFXYMLSA-N
XLogP4.97
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 69173297) is [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1[C@@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCCCN(C)C)C[C@H]1C(=O)c1ccccn1.
What is the InChIKey of [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is GYCRLYNCNYIQME-IWVFXYMLSA-N. The full InChI is InChI=1S/C31H36FN3O3/c1-21-24(12-9-13-27(21)32)29-25(30(37)22-10-8-11-23(36)18-22)19-35(17-7-6-16-34(2)3)20-26(29)31(38)28-14-4-5-15-33-28/h4-5,8-15,18,25-26,29,36H,6-7,16-17,19-20H2,1-3H3/t25-,26+,29+/m0/s1.
What are the key properties of [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 517.65 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyridine-2-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 69173297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).