N-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide

C27H28FN3O4 — CID 121413420

IUPACN-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
SMILESO=C(NC(c1ccc2c(c1)OCO2)c1ccccn1)C1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/C27H28FN3O4/c28-21-5-1-2-7-23(21)33-16-15-31-13-10-19(11-14-31)27(32)30-26(22-6-3-4-12-29-22)20-8-9-24-25(17-20)35-18-34-24/h1-9,12,17,19,26H,10-11,13-16,18H2,(H,30,32)
InChIKeySCKHCLFYZXFDJH-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.95
Rot. Bonds8

About N-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide

N-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide (PubChem CID 121413420) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
PubChem CID121413420
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC NameN-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
SMILESO=C(NC(c1ccc2c(c1)OCO2)c1ccccn1)C1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/C27H28FN3O4/c28-21-5-1-2-7-23(21)33-16-15-31-13-10-19(11-14-31)27(32)30-26(22-6-3-4-12-29-22)20-8-9-24-25(17-20)35-18-34-24/h1-9,12,17,19,26H,10-11,13-16,18H2,(H,30,32)
InChIKeySCKHCLFYZXFDJH-UHFFFAOYSA-N
XLogP3.95
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide (CID 121413420) is N-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide is O=C(NC(c1ccc2c(c1)OCO2)c1ccccn1)C1CCN(CCOc2ccccc2F)CC1.
What is the InChIKey of N-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide?
The InChIKey is SCKHCLFYZXFDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c28-21-5-1-2-7-23(21)33-16-15-31-13-10-19(11-14-31)27(32)30-26(22-6-3-4-12-29-22)20-8-9-24-25(17-20)35-18-34-24/h1-9,12,17,19,26H,10-11,13-16,18H2,(H,30,32).
What are the key properties of N-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide?
N-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-benzodioxol-5-yl(pyridin-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 121413420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).