N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide

C26H26ClF2N3O2 — CID 121413062

IUPACN-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)c1ccc(F)cn1)C1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/C26H26ClF2N3O2/c27-20-7-5-18(6-8-20)25(23-10-9-21(28)17-30-23)31-26(33)19-11-13-32(14-12-19)15-16-34-24-4-2-1-3-22(24)29/h1-10,17,19,25H,11-16H2,(H,31,33)
InChIKeyMCEJQEMDOAWBEA-UHFFFAOYSA-N
MW485.96 g/mol
LogP5.01
Rot. Bonds8

About N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide

N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide (PubChem CID 121413062) has the molecular formula C26H26ClF2N3O2 and a molecular weight of 485.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
PubChem CID121413062
Molecular FormulaC26H26ClF2N3O2
Molecular Weight485.96 g/mol
Exact Mass485.17
IUPAC NameN-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)c1ccc(F)cn1)C1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/C26H26ClF2N3O2/c27-20-7-5-18(6-8-20)25(23-10-9-21(28)17-30-23)31-26(33)19-11-13-32(14-12-19)15-16-34-24-4-2-1-3-22(24)29/h1-10,17,19,25H,11-16H2,(H,31,33)
InChIKeyMCEJQEMDOAWBEA-UHFFFAOYSA-N
XLogP5.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.96
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide (CID 121413062) is N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide is O=C(NC(c1ccc(Cl)cc1)c1ccc(F)cn1)C1CCN(CCOc2ccccc2F)CC1.
What is the InChIKey of N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide?
The InChIKey is MCEJQEMDOAWBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N3O2/c27-20-7-5-18(6-8-20)25(23-10-9-21(28)17-30-23)31-26(33)19-11-13-32(14-12-19)15-16-34-24-4-2-1-3-22(24)29/h1-10,17,19,25H,11-16H2,(H,31,33).
What are the key properties of N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide?
N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide has a molecular weight of 485.96 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 121413062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).