(4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one

C24H21FN2O4 — CID 127032348

IUPAC(4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one
SMILESO=C1C[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H21FN2O4/c25-19-10-6-16(7-11-19)15-26-22(29)14-21(17-4-2-1-3-5-17)24(27(30)31)23(26)18-8-12-20(28)13-9-18/h1-13,21,23-24,28H,14-15H2/t21-,23+,24-/m0/s1
InChIKeyFRTKIWWVUGQOJQ-QTJGBDASSA-N
MW420.44 g/mol
LogP4.43
Rot. Bonds5

About (4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one

(4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one (PubChem CID 127032348) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is (4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one
PubChem CID127032348
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name(4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one
SMILESO=C1C[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H21FN2O4/c25-19-10-6-16(7-11-19)15-26-22(29)14-21(17-4-2-1-3-5-17)24(27(30)31)23(26)18-8-12-20(28)13-9-18/h1-13,21,23-24,28H,14-15H2/t21-,23+,24-/m0/s1
InChIKeyFRTKIWWVUGQOJQ-QTJGBDASSA-N
XLogP4.43
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one?
The IUPAC name of (4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one (CID 127032348) is (4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one.
What is the SMILES notation for (4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one?
The canonical SMILES for (4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one is O=C1C[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccc(F)cc1.
What is the InChIKey of (4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one?
The InChIKey is FRTKIWWVUGQOJQ-QTJGBDASSA-N. The full InChI is InChI=1S/C24H21FN2O4/c25-19-10-6-16(7-11-19)15-26-22(29)14-21(17-4-2-1-3-5-17)24(27(30)31)23(26)18-8-12-20(28)13-9-18/h1-13,21,23-24,28H,14-15H2/t21-,23+,24-/m0/s1.
What are the key properties of (4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one?
(4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one has a molecular weight of 420.44 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one is sourced from PubChem (CID 127032348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).