methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H28FN3O4 — CID 34792973

About methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 34792973) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 34792973
• Molecular Formula: C23H28FN3O4
• Molecular Weight: 429.49 g/mol
• Exact Mass: 429.21
• IUPAC Name: methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1C
• InChI: InChI=1S/C23H28FN3O4/c1-13-19(23(30)31-4)14(2)25-20(13)21(28)15(3)27-11-9-18(10-12-27)26-22(29)16-5-7-17(24)8-6-16/h5-8,15,18,25H,9-12H2,1-4H3,(H,26,29)/t15-/m1/s1
• InChIKey: QYUQSLWPXXEDGA-OAHLLOKOSA-N
• XLogP: 3.02
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.49
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 34792973) is methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1C.

What is the InChIKey of methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is QYUQSLWPXXEDGA-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-13-19(23(30)31-4)14(2)25-20(13)21(28)15(3)27-11-9-18(10-12-27)26-22(29)16-5-7-17(24)8-6-16/h5-8,15,18,25H,9-12H2,1-4H3,(H,26,29)/t15-/m1/s1.

What are the key properties of methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 429.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 34792973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).