ethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate

C26H26FN3O4 — CID 66806431

IUPACethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1
InChIInChI=1S/C26H26FN3O4/c1-2-33-26(32)18-11-13-30(14-12-18)20-15-23(29-24(16-20)25(28)31)17-3-7-21(8-4-17)34-22-9-5-19(27)6-10-22/h3-10,15-16,18H,2,11-14H2,1H3,(H2,28,31)
InChIKeyNBTHYYACYUPUQZ-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.56
Rot. Bonds7

About ethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate

ethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate (PubChem CID 66806431) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is ethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate
PubChem CID66806431
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Nameethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1
InChIInChI=1S/C26H26FN3O4/c1-2-33-26(32)18-11-13-30(14-12-18)20-15-23(29-24(16-20)25(28)31)17-3-7-21(8-4-17)34-22-9-5-19(27)6-10-22/h3-10,15-16,18H,2,11-14H2,1H3,(H2,28,31)
InChIKeyNBTHYYACYUPUQZ-UHFFFAOYSA-N
XLogP4.56
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate (CID 66806431) is ethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1.
What is the InChIKey of ethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate?
The InChIKey is NBTHYYACYUPUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-2-33-26(32)18-11-13-30(14-12-18)20-15-23(29-24(16-20)25(28)31)17-3-7-21(8-4-17)34-22-9-5-19(27)6-10-22/h3-10,15-16,18H,2,11-14H2,1H3,(H2,28,31).
What are the key properties of ethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 66806431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).