(3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide

C19H16BrN3O3 — CID 7375155

IUPAC(3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide
SMILESN#C[C@H]1[C@H](c2cccc(Br)c2)[C@H](C(N)=O)C(=O)N[C@]1(O)c1ccccc1
InChIInChI=1S/C19H16BrN3O3/c20-13-8-4-5-11(9-13)15-14(10-21)19(26,12-6-2-1-3-7-12)23-18(25)16(15)17(22)24/h1-9,14-16,26H,(H2,22,24)(H,23,25)/t14-,15-,16+,19-/m0/s1
InChIKeyXPGRJOAXSVRQOE-GGXPGOJBSA-N
MW414.26 g/mol
LogP1.75
Rot. Bonds3

About (3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide

(3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide (PubChem CID 7375155) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is (3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide
PubChem CID7375155
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name(3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide
SMILESN#C[C@H]1[C@H](c2cccc(Br)c2)[C@H](C(N)=O)C(=O)N[C@]1(O)c1ccccc1
InChIInChI=1S/C19H16BrN3O3/c20-13-8-4-5-11(9-13)15-14(10-21)19(26,12-6-2-1-3-7-12)23-18(25)16(15)17(22)24/h1-9,14-16,26H,(H2,22,24)(H,23,25)/t14-,15-,16+,19-/m0/s1
InChIKeyXPGRJOAXSVRQOE-GGXPGOJBSA-N
XLogP1.75
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide with MolForge

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Related Compounds

7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 154702027
3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide
CID 115946835
ethyl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359404
ethyl (4R,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359403
2-(3-bromophenyl)cyclopropane-1-carbonitrile
CID 82080179
(2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one
CID 86334224
2-[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 25323209
4-(3-bromophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 3554989
methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate
CID 170946010
2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile
CID 175999552
5-(3-bromophenyl)pyrazolidine-3-carboxylic acid
CID 53404881
2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile
CID 73340986

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide (CID 7375155) is (3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide is N#C[C@H]1[C@H](c2cccc(Br)c2)[C@H](C(N)=O)C(=O)N[C@]1(O)c1ccccc1.
What is the InChIKey of (3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide?
The InChIKey is XPGRJOAXSVRQOE-GGXPGOJBSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c20-13-8-4-5-11(9-13)15-14(10-21)19(26,12-6-2-1-3-7-12)23-18(25)16(15)17(22)24/h1-9,14-16,26H,(H2,22,24)(H,23,25)/t14-,15-,16+,19-/m0/s1.
What are the key properties of (3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide?
(3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide has a molecular weight of 414.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 7375155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).