4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide

C29H34FN3O4 — CID 118728432

IUPAC4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C29H34FN3O4/c1-3-21(4-2)20-29(35)11-15-33(16-12-29)28(34)32-23-17-26(36-24-7-5-22(30)6-8-24)19-27(18-23)37-25-9-13-31-14-10-25/h5-10,13-14,17-19,21,35H,3-4,11-12,15-16,20H2,1-2H3,(H,32,34)
InChIKeyBGDQNJZBOQYYEC-UHFFFAOYSA-N
MW507.61 g/mol
LogP6.99
Rot. Bonds9

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

4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 118728432) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide
PubChem CID118728432
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC Name4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C29H34FN3O4/c1-3-21(4-2)20-29(35)11-15-33(16-12-29)28(34)32-23-17-26(36-24-7-5-22(30)6-8-24)19-27(18-23)37-25-9-13-31-14-10-25/h5-10,13-14,17-19,21,35H,3-4,11-12,15-16,20H2,1-2H3,(H,32,34)
InChIKeyBGDQNJZBOQYYEC-UHFFFAOYSA-N
XLogP6.99
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide (CID 118728432) is 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide is CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1.
What is the InChIKey of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide?
The InChIKey is BGDQNJZBOQYYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-3-21(4-2)20-29(35)11-15-33(16-12-29)28(34)32-23-17-26(36-24-7-5-22(30)6-8-24)19-27(18-23)37-25-9-13-31-14-10-25/h5-10,13-14,17-19,21,35H,3-4,11-12,15-16,20H2,1-2H3,(H,32,34).
What are the key properties of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide?
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 118728432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).