N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide

C26H28ClN3O2 — CID 121413373

IUPACN-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide
SMILESO=C(C1CCNCC1)N(CCOc1ccccc1)[C@@H](c1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C26H28ClN3O2/c27-23-10-8-20(9-11-23)25(22-5-4-14-29-19-22)30(26(31)21-12-15-28-16-13-21)17-18-32-24-6-2-1-3-7-24/h1-11,14,19,21,25,28H,12-13,15-18H2/t25-/m0/s1
InChIKeyZPNJGTNQYYBHLC-VWLOTQADSA-N
MW449.98 g/mol
LogP4.73
Rot. Bonds8

About N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide

N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide (PubChem CID 121413373) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide
PubChem CID121413373
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC NameN-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide
SMILESO=C(C1CCNCC1)N(CCOc1ccccc1)[C@@H](c1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C26H28ClN3O2/c27-23-10-8-20(9-11-23)25(22-5-4-14-29-19-22)30(26(31)21-12-15-28-16-13-21)17-18-32-24-6-2-1-3-7-24/h1-11,14,19,21,25,28H,12-13,15-18H2/t25-/m0/s1
InChIKeyZPNJGTNQYYBHLC-VWLOTQADSA-N
XLogP4.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide (CID 121413373) is N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide is O=C(C1CCNCC1)N(CCOc1ccccc1)[C@@H](c1ccc(Cl)cc1)c1cccnc1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide?
The InChIKey is ZPNJGTNQYYBHLC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c27-23-10-8-20(9-11-23)25(22-5-4-14-29-19-22)30(26(31)21-12-15-28-16-13-21)17-18-32-24-6-2-1-3-7-24/h1-11,14,19,21,25,28H,12-13,15-18H2/t25-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide?
N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide has a molecular weight of 449.98 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 121413373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).