5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide

C31H35ClN6O2 — CID 45484739

IUPAC5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C31H35ClN6O2/c32-29-20-26(31(39)34-12-19-40-28-4-2-1-3-5-28)22-35-30(29)38-17-15-37(16-18-38)27-10-13-36(14-11-27)23-25-8-6-24(21-33)7-9-25/h1-9,20,22,27H,10-19,23H2,(H,34,39)
InChIKeyGKLLWSLEDQZNPB-UHFFFAOYSA-N
MW559.11 g/mol
LogP4.20
Rot. Bonds9

About 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide

5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide (PubChem CID 45484739) has the molecular formula C31H35ClN6O2 and a molecular weight of 559.11 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
PubChem CID45484739
Molecular FormulaC31H35ClN6O2
Molecular Weight559.11 g/mol
Exact Mass558.25
IUPAC Name5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C31H35ClN6O2/c32-29-20-26(31(39)34-12-19-40-28-4-2-1-3-5-28)22-35-30(29)38-17-15-37(16-18-38)27-10-13-36(14-11-27)23-25-8-6-24(21-33)7-9-25/h1-9,20,22,27H,10-19,23H2,(H,34,39)
InChIKeyGKLLWSLEDQZNPB-UHFFFAOYSA-N
XLogP4.20
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.11
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide (CID 45484739) is 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide is N#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1.
What is the InChIKey of 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The InChIKey is GKLLWSLEDQZNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O2/c32-29-20-26(31(39)34-12-19-40-28-4-2-1-3-5-28)22-35-30(29)38-17-15-37(16-18-38)27-10-13-36(14-11-27)23-25-8-6-24(21-33)7-9-25/h1-9,20,22,27H,10-19,23H2,(H,34,39).
What are the key properties of 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide has a molecular weight of 559.11 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 45484739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).