(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one

C24H21ClN2O4 — CID 127032679

IUPAC(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one
SMILESO=C1C[C@@H](c2ccccc2Cl)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccccc1
InChIInChI=1S/C24H21ClN2O4/c25-21-9-5-4-8-19(21)20-14-22(29)26(15-16-6-2-1-3-7-16)23(24(20)27(30)31)17-10-12-18(28)13-11-17/h1-13,20,23-24,28H,14-15H2/t20-,23+,24-/m0/s1
InChIKeySCDMTQSYYUZONX-ZTCOLXNVSA-N
MW436.90 g/mol
LogP4.95
Rot. Bonds5

About (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one

(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one (PubChem CID 127032679) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one
PubChem CID127032679
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one
SMILESO=C1C[C@@H](c2ccccc2Cl)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccccc1
InChIInChI=1S/C24H21ClN2O4/c25-21-9-5-4-8-19(21)20-14-22(29)26(15-16-6-2-1-3-7-16)23(24(20)27(30)31)17-10-12-18(28)13-11-17/h1-13,20,23-24,28H,14-15H2/t20-,23+,24-/m0/s1
InChIKeySCDMTQSYYUZONX-ZTCOLXNVSA-N
XLogP4.95
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.95
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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Related Compounds

methyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate
CID 127032346
(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one
CID 127030811
(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one
CID 127030823
(4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one
CID 127030824
(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one
CID 127030825
(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one
CID 127032347
(4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one
CID 127032348
(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one
CID 127032374
(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one
CID 127032375
(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one
CID 127032680
(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one
CID 127032681
(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one
CID 127033608

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one?
The IUPAC name of (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one (CID 127032679) is (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one is O=C1C[C@@H](c2ccccc2Cl)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccccc1.
What is the InChIKey of (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one?
The InChIKey is SCDMTQSYYUZONX-ZTCOLXNVSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c25-21-9-5-4-8-19(21)20-14-22(29)26(15-16-6-2-1-3-7-16)23(24(20)27(30)31)17-10-12-18(28)13-11-17/h1-13,20,23-24,28H,14-15H2/t20-,23+,24-/m0/s1.
What are the key properties of (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one?
(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one has a molecular weight of 436.90 g/mol, XLogP of 4.95, 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-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 127032679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).