5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid

C26H28N4O3 — CID 95075697

About 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid

5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 95075697) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 95075697
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
• SMILES: Cc1ccc(C(=O)Nc2cnc(N3CCN(c4cccc(C)c4)[C@H](C)C3)c(C(=O)O)c2)cc1
• InChI: InChI=1S/C26H28N4O3/c1-17-7-9-20(10-8-17)25(31)28-21-14-23(26(32)33)24(27-15-21)29-11-12-30(19(3)16-29)22-6-4-5-18(2)13-22/h4-10,13-15,19H,11-12,16H2,1-3H3,(H,28,31)(H,32,33)/t19-/m1/s1
• InChIKey: UUIGEKLVJZYWEH-LJQANCHMSA-N
• XLogP: 4.36
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 95075697) is 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid is Cc1ccc(C(=O)Nc2cnc(N3CCN(c4cccc(C)c4)[C@H](C)C3)c(C(=O)O)c2)cc1.

What is the InChIKey of 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is UUIGEKLVJZYWEH-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17-7-9-20(10-8-17)25(31)28-21-14-23(26(32)33)24(27-15-21)29-11-12-30(19(3)16-29)22-6-4-5-18(2)13-22/h4-10,13-15,19H,11-12,16H2,1-3H3,(H,28,31)(H,32,33)/t19-/m1/s1.

What are the key properties of 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?

5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 444.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 95075697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).