5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

C32H36Cl2N4O3 — CID 162672468

IUPAC5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cncc(-c2ccccc2OC2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C32H36Cl2N4O3/c33-28-9-8-23(18-29(28)34)19-31(39)38-16-10-26(11-17-38)41-30-7-2-1-6-27(30)24-20-25(22-35-21-24)32(40)36-12-5-15-37-13-3-4-14-37/h1-2,6-9,18,20-22,26H,3-5,10-17,19H2,(H,36,40)
InChIKeyOJAOTIBSXDOPDZ-UHFFFAOYSA-N
MW595.57 g/mol
LogP5.88
Rot. Bonds10

About 5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide (PubChem CID 162672468) has the molecular formula C32H36Cl2N4O3 and a molecular weight of 595.57 g/mol. Its IUPAC name is 5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
PubChem CID162672468
Molecular FormulaC32H36Cl2N4O3
Molecular Weight595.57 g/mol
Exact Mass594.22
IUPAC Name5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cncc(-c2ccccc2OC2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C32H36Cl2N4O3/c33-28-9-8-23(18-29(28)34)19-31(39)38-16-10-26(11-17-38)41-30-7-2-1-6-27(30)24-20-25(22-35-21-24)32(40)36-12-5-15-37-13-3-4-14-37/h1-2,6-9,18,20-22,26H,3-5,10-17,19H2,(H,36,40)
InChIKeyOJAOTIBSXDOPDZ-UHFFFAOYSA-N
XLogP5.88
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
The IUPAC name of 5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide (CID 162672468) is 5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide is O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2OC2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
The InChIKey is OJAOTIBSXDOPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O3/c33-28-9-8-23(18-29(28)34)19-31(39)38-16-10-26(11-17-38)41-30-7-2-1-6-27(30)24-20-25(22-35-21-24)32(40)36-12-5-15-37-13-3-4-14-37/h1-2,6-9,18,20-22,26H,3-5,10-17,19H2,(H,36,40).
What are the key properties of 5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide has a molecular weight of 595.57 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-4-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 162672468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).