3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide

C28H33N3O2 — CID 125005203

About 3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide

3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide (PubChem CID 125005203) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide
• PubChem CID: 125005203
• Molecular Formula: C28H33N3O2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.26
• IUPAC Name: 3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide
• SMILES: COc1cc(C)c(CN2CCC[C@@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)c(C)c1C
• InChI: InChI=1S/C28H33N3O2/c1-18-13-27(33-4)20(3)19(2)25(18)17-31-12-6-9-24(16-31)26-11-10-23(15-30-26)21-7-5-8-22(14-21)28(29)32/h5,7-8,10-11,13-15,24H,6,9,12,16-17H2,1-4H3,(H2,29,32)/t24-/m1/s1
• InChIKey: TXMBLKCBOOZFJM-XMMPIXPASA-N
• XLogP: 5.16
• TPSA: 68.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide?

The IUPAC name of 3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide (CID 125005203) is 3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide is COc1cc(C)c(CN2CCC[C@@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)c(C)c1C.

What is the InChIKey of 3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide?

The InChIKey is TXMBLKCBOOZFJM-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33N3O2/c1-18-13-27(33-4)20(3)19(2)25(18)17-31-12-6-9-24(16-31)26-11-10-23(15-30-26)21-7-5-8-22(14-21)28(29)32/h5,7-8,10-11,13-15,24H,6,9,12,16-17H2,1-4H3,(H2,29,32)/t24-/m1/s1.

What are the key properties of 3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide?

3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide has a molecular weight of 443.59 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3R)-1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-3-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 125005203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).