4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide

C29H35FN4O3 — CID 166519369

IUPAC4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide
SMILESCCC(CC)CNC1CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C29H35FN4O3/c1-3-21(4-2)20-32-23-11-15-34(16-12-23)29(35)33-24-17-27(36-25-7-5-22(30)6-8-25)19-28(18-24)37-26-9-13-31-14-10-26/h5-10,13-14,17-19,21,23,32H,3-4,11-12,15-16,20H2,1-2H3,(H,33,35)
InChIKeyJLZBHJGZPHUQKG-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.83
Rot. Bonds10

About 4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide

4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide (PubChem CID 166519369) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide
PubChem CID166519369
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC Name4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide
SMILESCCC(CC)CNC1CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C29H35FN4O3/c1-3-21(4-2)20-32-23-11-15-34(16-12-23)29(35)33-24-17-27(36-25-7-5-22(30)6-8-25)19-28(18-24)37-26-9-13-31-14-10-26/h5-10,13-14,17-19,21,23,32H,3-4,11-12,15-16,20H2,1-2H3,(H,33,35)
InChIKeyJLZBHJGZPHUQKG-UHFFFAOYSA-N
XLogP6.83
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide (CID 166519369) is 4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide is CCC(CC)CNC1CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1.
What is the InChIKey of 4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide?
The InChIKey is JLZBHJGZPHUQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-3-21(4-2)20-32-23-11-15-34(16-12-23)29(35)33-24-17-27(36-25-7-5-22(30)6-8-25)19-28(18-24)37-26-9-13-31-14-10-26/h5-10,13-14,17-19,21,23,32H,3-4,11-12,15-16,20H2,1-2H3,(H,33,35).
What are the key properties of 4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide?
4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide has a molecular weight of 506.62 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide is sourced from PubChem (CID 166519369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).