[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone

C21H22BrF2N5O5 — CID 176621486

IUPAC[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESO=C(c1ccno1)N1CCC[C@@H](Nc2c(C(=O)N3CCC(F)(F)CC3)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H22BrF2N5O5/c22-13-10-15(19(30)27-8-4-21(23,24)5-9-27)18(16(11-13)29(32)33)26-14-2-1-7-28(12-14)20(31)17-3-6-25-34-17/h3,6,10-11,14,26H,1-2,4-5,7-9,12H2/t14-/m1/s1
InChIKeyOWMHKOVBQPOPLT-CQSZACIVSA-N
MW542.34 g/mol
LogP3.93
Rot. Bonds5

About [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone

[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 176621486) has the molecular formula C21H22BrF2N5O5 and a molecular weight of 542.34 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID176621486
Molecular FormulaC21H22BrF2N5O5
Molecular Weight542.34 g/mol
Exact Mass541.08
IUPAC Name[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESO=C(c1ccno1)N1CCC[C@@H](Nc2c(C(=O)N3CCC(F)(F)CC3)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H22BrF2N5O5/c22-13-10-15(19(30)27-8-4-21(23,24)5-9-27)18(16(11-13)29(32)33)26-14-2-1-7-28(12-14)20(31)17-3-6-25-34-17/h3,6,10-11,14,26H,1-2,4-5,7-9,12H2/t14-/m1/s1
InChIKeyOWMHKOVBQPOPLT-CQSZACIVSA-N
XLogP3.93
TPSA121.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone (CID 176621486) is [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone is O=C(c1ccno1)N1CCC[C@@H](Nc2c(C(=O)N3CCC(F)(F)CC3)cc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is OWMHKOVBQPOPLT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22BrF2N5O5/c22-13-10-15(19(30)27-8-4-21(23,24)5-9-27)18(16(11-13)29(32)33)26-14-2-1-7-28(12-14)20(31)17-3-6-25-34-17/h3,6,10-11,14,26H,1-2,4-5,7-9,12H2/t14-/m1/s1.
What are the key properties of [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone?
[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 542.34 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 176621486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).