propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate

C19H26BrFN4O3 — CID 86655009

IUPACpropan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(ON=C2CCN(c3ncc(Br)cc3F)CC2)CC1
InChIInChI=1S/C19H26BrFN4O3/c1-13(2)27-19(26)25-9-5-16(6-10-25)28-23-15-3-7-24(8-4-15)18-17(21)11-14(20)12-22-18/h11-13,16H,3-10H2,1-2H3
InChIKeyFTPPWHDYWMFWJS-UHFFFAOYSA-N
MW457.34 g/mol
LogP3.97
Rot. Bonds4

About propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate

propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate (PubChem CID 86655009) has the molecular formula C19H26BrFN4O3 and a molecular weight of 457.34 g/mol. Its IUPAC name is propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
PubChem CID86655009
Molecular FormulaC19H26BrFN4O3
Molecular Weight457.34 g/mol
Exact Mass456.12
IUPAC Namepropan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(ON=C2CCN(c3ncc(Br)cc3F)CC2)CC1
InChIInChI=1S/C19H26BrFN4O3/c1-13(2)27-19(26)25-9-5-16(6-10-25)28-23-15-3-7-24(8-4-15)18-17(21)11-14(20)12-22-18/h11-13,16H,3-10H2,1-2H3
InChIKeyFTPPWHDYWMFWJS-UHFFFAOYSA-N
XLogP3.97
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate (CID 86655009) is propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(ON=C2CCN(c3ncc(Br)cc3F)CC2)CC1.
What is the InChIKey of propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The InChIKey is FTPPWHDYWMFWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrFN4O3/c1-13(2)27-19(26)25-9-5-16(6-10-25)28-23-15-3-7-24(8-4-15)18-17(21)11-14(20)12-22-18/h11-13,16H,3-10H2,1-2H3.
What are the key properties of propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate has a molecular weight of 457.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate is sourced from PubChem (CID 86655009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).