propan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate

C25H34FN3O5 — CID 11533009

IUPACpropan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCCCOc1cc(C)c(Nc2nccc(OC3CCN(C(=O)OC(C)C)CC3)c2OC)cc1F
InChIInChI=1S/C25H34FN3O5/c1-6-13-32-22-14-17(4)20(15-19(22)26)28-24-23(31-5)21(7-10-27-24)34-18-8-11-29(12-9-18)25(30)33-16(2)3/h7,10,14-16,18H,6,8-9,11-13H2,1-5H3,(H,27,28)
InChIKeyKLCSMIJBTGOTGD-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.46
Rot. Bonds9

About propan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate

propan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 11533009) has the molecular formula C25H34FN3O5 and a molecular weight of 475.56 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID11533009
Molecular FormulaC25H34FN3O5
Molecular Weight475.56 g/mol
Exact Mass475.25
IUPAC Namepropan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCCCOc1cc(C)c(Nc2nccc(OC3CCN(C(=O)OC(C)C)CC3)c2OC)cc1F
InChIInChI=1S/C25H34FN3O5/c1-6-13-32-22-14-17(4)20(15-19(22)26)28-24-23(31-5)21(7-10-27-24)34-18-8-11-29(12-9-18)25(30)33-16(2)3/h7,10,14-16,18H,6,8-9,11-13H2,1-5H3,(H,27,28)
InChIKeyKLCSMIJBTGOTGD-UHFFFAOYSA-N
XLogP5.46
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 11533009) is propan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate is CCCOc1cc(C)c(Nc2nccc(OC3CCN(C(=O)OC(C)C)CC3)c2OC)cc1F.
What is the InChIKey of propan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is KLCSMIJBTGOTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O5/c1-6-13-32-22-14-17(4)20(15-19(22)26)28-24-23(31-5)21(7-10-27-24)34-18-8-11-29(12-9-18)25(30)33-16(2)3/h7,10,14-16,18H,6,8-9,11-13H2,1-5H3,(H,27,28).
What are the key properties of propan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 475.56 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 11533009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).