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

C31H33ClN6O3 — CID 11635543

IUPAC5-chloro-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESN#Cc1ccc(C(=O)N2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C31H33ClN6O3/c32-28-20-25(30(39)34-12-19-41-27-4-2-1-3-5-27)22-35-29(28)37-17-15-36(16-18-37)26-10-13-38(14-11-26)31(40)24-8-6-23(21-33)7-9-24/h1-9,20,22,26H,10-19H2,(H,34,39)
InChIKeyMFYIKGXKHNXDKH-UHFFFAOYSA-N
MW573.10 g/mol
LogP3.84
Rot. Bonds8

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

5-chloro-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide (PubChem CID 11635543) has the molecular formula C31H33ClN6O3 and a molecular weight of 573.10 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
PubChem CID11635543
Molecular FormulaC31H33ClN6O3
Molecular Weight573.10 g/mol
Exact Mass572.23
IUPAC Name5-chloro-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESN#Cc1ccc(C(=O)N2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C31H33ClN6O3/c32-28-20-25(30(39)34-12-19-41-27-4-2-1-3-5-27)22-35-29(28)37-17-15-36(16-18-37)26-10-13-38(14-11-26)31(40)24-8-6-23(21-33)7-9-24/h1-9,20,22,26H,10-19H2,(H,34,39)
InChIKeyMFYIKGXKHNXDKH-UHFFFAOYSA-N
XLogP3.84
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.10
LogP ≤ 53.84
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-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide (CID 11635543) is 5-chloro-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide is N#Cc1ccc(C(=O)N2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1.
What is the InChIKey of 5-chloro-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The InChIKey is MFYIKGXKHNXDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O3/c32-28-20-25(30(39)34-12-19-41-27-4-2-1-3-5-27)22-35-29(28)37-17-15-36(16-18-37)26-10-13-38(14-11-26)31(40)24-8-6-23(21-33)7-9-24/h1-9,20,22,26H,10-19H2,(H,34,39).
What are the key properties of 5-chloro-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
5-chloro-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide has a molecular weight of 573.10 g/mol, XLogP of 3.84, 8 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-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 11635543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).