[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate

C29H32FN3O6 — CID 57421844

IUPAC[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cncc(OC(=O)N2CCC(Oc3ccc(OCc4cccc(F)c4)cc3)CC2)c1
InChIInChI=1S/C29H32FN3O6/c1-29(2,3)39-27(34)32-22-16-26(18-31-17-22)38-28(35)33-13-11-25(12-14-33)37-24-9-7-23(8-10-24)36-19-20-5-4-6-21(30)15-20/h4-10,15-18,25H,11-14,19H2,1-3H3,(H,32,34)
InChIKeyUZLBYQYPHGXHJG-UHFFFAOYSA-N
MW537.59 g/mol
LogP6.19
Rot. Bonds7

About [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate

[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate (PubChem CID 57421844) has the molecular formula C29H32FN3O6 and a molecular weight of 537.59 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate
PubChem CID57421844
Molecular FormulaC29H32FN3O6
Molecular Weight537.59 g/mol
Exact Mass537.23
IUPAC Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cncc(OC(=O)N2CCC(Oc3ccc(OCc4cccc(F)c4)cc3)CC2)c1
InChIInChI=1S/C29H32FN3O6/c1-29(2,3)39-27(34)32-22-16-26(18-31-17-22)38-28(35)33-13-11-25(12-14-33)37-24-9-7-23(8-10-24)36-19-20-5-4-6-21(30)15-20/h4-10,15-18,25H,11-14,19H2,1-3H3,(H,32,34)
InChIKeyUZLBYQYPHGXHJG-UHFFFAOYSA-N
XLogP6.19
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate?
The IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate (CID 57421844) is [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)Nc1cncc(OC(=O)N2CCC(Oc3ccc(OCc4cccc(F)c4)cc3)CC2)c1.
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate?
The InChIKey is UZLBYQYPHGXHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O6/c1-29(2,3)39-27(34)32-22-16-26(18-31-17-22)38-28(35)33-13-11-25(12-14-33)37-24-9-7-23(8-10-24)36-19-20-5-4-6-21(30)15-20/h4-10,15-18,25H,11-14,19H2,1-3H3,(H,32,34).
What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate?
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate has a molecular weight of 537.59 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 57421844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).