3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid

C18H19Cl2N3O3 — CID 11315436

About 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid

3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid (PubChem CID 11315436) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid
• PubChem CID: 11315436
• Molecular Formula: C18H19Cl2N3O3
• Molecular Weight: 396.27 g/mol
• Exact Mass: 395.08
• IUPAC Name: 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid
• SMILES: Cc1[nH]c(C(=O)NC2CCN(c3cccc(C(=O)O)c3)CC2)c(Cl)c1Cl
• InChI: InChI=1S/C18H19Cl2N3O3/c1-10-14(19)15(20)16(21-10)17(24)22-12-5-7-23(8-6-12)13-4-2-3-11(9-13)18(25)26/h2-4,9,12,21H,5-8H2,1H3,(H,22,24)(H,25,26)
• InChIKey: YDYQHDQQGUCSBM-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.27
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid?

The IUPAC name of 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid (CID 11315436) is 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid.

What is the SMILES notation for 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid?

The canonical SMILES for 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid is Cc1[nH]c(C(=O)NC2CCN(c3cccc(C(=O)O)c3)CC2)c(Cl)c1Cl.

What is the InChIKey of 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid?

The InChIKey is YDYQHDQQGUCSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c1-10-14(19)15(20)16(21-10)17(24)22-12-5-7-23(8-6-12)13-4-2-3-11(9-13)18(25)26/h2-4,9,12,21H,5-8H2,1H3,(H,22,24)(H,25,26).

What are the key properties of 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid?

3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid has a molecular weight of 396.27 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 11315436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).