N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide

C31H36FN3O5 — CID 89484779

IUPACN-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(N)=O)cc3)c2)CC1
InChIInChI=1S/C31H36FN3O5/c1-3-21(4-2)20-31(38)13-15-35(16-14-31)30(37)34-24-17-27(39-25-9-5-22(6-10-25)29(33)36)19-28(18-24)40-26-11-7-23(32)8-12-26/h5-12,17-19,21,38H,3-4,13-16,20H2,1-2H3,(H2,33,36)(H,34,37)
InChIKeyXWGOCGLJLLJAOE-UHFFFAOYSA-N
MW549.64 g/mol
LogP6.69
Rot. Bonds10

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

N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide (PubChem CID 89484779) has the molecular formula C31H36FN3O5 and a molecular weight of 549.64 g/mol. Its IUPAC name is N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
PubChem CID89484779
Molecular FormulaC31H36FN3O5
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC NameN-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(N)=O)cc3)c2)CC1
InChIInChI=1S/C31H36FN3O5/c1-3-21(4-2)20-31(38)13-15-35(16-14-31)30(37)34-24-17-27(39-25-9-5-22(6-10-25)29(33)36)19-28(18-24)40-26-11-7-23(32)8-12-26/h5-12,17-19,21,38H,3-4,13-16,20H2,1-2H3,(H2,33,36)(H,34,37)
InChIKeyXWGOCGLJLLJAOE-UHFFFAOYSA-N
XLogP6.69
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide (CID 89484779) is N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide is CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(N)=O)cc3)c2)CC1.
What is the InChIKey of N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide?
The InChIKey is XWGOCGLJLLJAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O5/c1-3-21(4-2)20-31(38)13-15-35(16-14-31)30(37)34-24-17-27(39-25-9-5-22(6-10-25)29(33)36)19-28(18-24)40-26-11-7-23(32)8-12-26/h5-12,17-19,21,38H,3-4,13-16,20H2,1-2H3,(H2,33,36)(H,34,37).
What are the key properties of N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide?
N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide has a molecular weight of 549.64 g/mol, XLogP of 6.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 89484779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).