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

C27H36F2N2O4 — CID 155317231

IUPAC4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(OCCCF)cc(Oc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C27H36F2N2O4/c1-3-20(4-2)19-27(33)10-13-31(14-11-27)26(32)30-22-16-24(34-15-5-12-28)18-25(17-22)35-23-8-6-21(29)7-9-23/h6-9,16-18,20,33H,3-5,10-15,19H2,1-2H3,(H,30,32)
InChIKeyVFEASTATRKBYBV-UHFFFAOYSA-N
MW490.59 g/mol
LogP6.54
Rot. Bonds11

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

4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 155317231) has the molecular formula C27H36F2N2O4 and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
PubChem CID155317231
Molecular FormulaC27H36F2N2O4
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(OCCCF)cc(Oc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C27H36F2N2O4/c1-3-20(4-2)19-27(33)10-13-31(14-11-27)26(32)30-22-16-24(34-15-5-12-28)18-25(17-22)35-23-8-6-21(29)7-9-23/h6-9,16-18,20,33H,3-5,10-15,19H2,1-2H3,(H,30,32)
InChIKeyVFEASTATRKBYBV-UHFFFAOYSA-N
XLogP6.54
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide (CID 155317231) is 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide is CCC(CC)CC1(O)CCN(C(=O)Nc2cc(OCCCF)cc(Oc3ccc(F)cc3)c2)CC1.
What is the InChIKey of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide?
The InChIKey is VFEASTATRKBYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N2O4/c1-3-20(4-2)19-27(33)10-13-31(14-11-27)26(32)30-22-16-24(34-15-5-12-28)18-25(17-22)35-23-8-6-21(29)7-9-23/h6-9,16-18,20,33H,3-5,10-15,19H2,1-2H3,(H,30,32).
What are the key properties of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide?
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 155317231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).