4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C27H29Cl2N3O3 — CID 22052358

About 4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052358) has the molecular formula C27H29Cl2N3O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is 4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
• PubChem CID: 22052358
• Molecular Formula: C27H29Cl2N3O3
• Molecular Weight: 514.45 g/mol
• Exact Mass: 513.16
• IUPAC Name: 4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
• SMILES: COc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2)c1Cl
• InChI: InChI=1S/C27H29Cl2N3O3/c1-34-24-16-21(17-25(26(24)29)35-15-10-19-2-4-22(28)5-3-19)27(33)31-18-20-8-13-32(14-9-20)23-6-11-30-12-7-23/h2-7,11-12,16-17,20H,8-10,13-15,18H2,1H3,(H,31,33)
• InChIKey: NDVCFINRSAXDMP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

The IUPAC name of 4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052358) is 4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

What is the SMILES notation for 4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

The canonical SMILES for 4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is COc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2)c1Cl.

What is the InChIKey of 4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

The InChIKey is NDVCFINRSAXDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c1-34-24-16-21(17-25(26(24)29)35-15-10-19-2-4-22(28)5-3-19)27(33)31-18-20-8-13-32(14-9-20)23-6-11-30-12-7-23/h2-7,11-12,16-17,20H,8-10,13-15,18H2,1H3,(H,31,33).

What are the key properties of 4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 514.45 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[2-(4-chlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).