4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C26H28Cl2N4O2 — CID 174467066

IUPAC4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCC1CC(CNC(=O)c2ccc(Cl)c(OCCc3ccc(Cl)nc3)c2)CCN1c1ccncc1
InChIInChI=1S/C26H28Cl2N4O2/c1-18-14-20(8-12-32(18)22-6-10-29-11-7-22)17-31-26(33)21-3-4-23(27)24(15-21)34-13-9-19-2-5-25(28)30-16-19/h2-7,10-11,15-16,18,20H,8-9,12-14,17H2,1H3,(H,31,33)
InChIKeyMBTZNIVQQRACAG-UHFFFAOYSA-N
MW499.44 g/mol
LogP5.44
Rot. Bonds8

About 4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 174467066) has the molecular formula C26H28Cl2N4O2 and a molecular weight of 499.44 g/mol. Its IUPAC name is 4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID174467066
Molecular FormulaC26H28Cl2N4O2
Molecular Weight499.44 g/mol
Exact Mass498.16
IUPAC Name4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCC1CC(CNC(=O)c2ccc(Cl)c(OCCc3ccc(Cl)nc3)c2)CCN1c1ccncc1
InChIInChI=1S/C26H28Cl2N4O2/c1-18-14-20(8-12-32(18)22-6-10-29-11-7-22)17-31-26(33)21-3-4-23(27)24(15-21)34-13-9-19-2-5-25(28)30-16-19/h2-7,10-11,15-16,18,20H,8-9,12-14,17H2,1H3,(H,31,33)
InChIKeyMBTZNIVQQRACAG-UHFFFAOYSA-N
XLogP5.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 174467066) is 4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is CC1CC(CNC(=O)c2ccc(Cl)c(OCCc3ccc(Cl)nc3)c2)CCN1c1ccncc1.
What is the InChIKey of 4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is MBTZNIVQQRACAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O2/c1-18-14-20(8-12-32(18)22-6-10-29-11-7-22)17-31-26(33)21-3-4-23(27)24(15-21)34-13-9-19-2-5-25(28)30-16-19/h2-7,10-11,15-16,18,20H,8-9,12-14,17H2,1H3,(H,31,33).
What are the key properties of 4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 499.44 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 174467066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).