methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate

C32H28F2N4O4 — CID 11649882

About methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate (PubChem CID 11649882) has the molecular formula C32H28F2N4O4 and a molecular weight of 570.60 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate
• PubChem CID: 11649882
• Molecular Formula: C32H28F2N4O4
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.21
• IUPAC Name: methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate
• SMILES: COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)N3CCN(c4cccnc4)CC3)cc2)c(F)c1
• InChI: InChI=1S/C32H28F2N4O4/c1-42-32(41)29-26(5-2-6-27(29)33)23-11-12-24(28(34)18-23)19-36-30(39)21-7-9-22(10-8-21)31(40)38-16-14-37(15-17-38)25-4-3-13-35-20-25/h2-13,18,20H,14-17,19H2,1H3,(H,36,39)
• InChIKey: YFGWGDSYQOASHM-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate?

The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate (CID 11649882) is methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate.

What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate?

The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)N3CCN(c4cccnc4)CC3)cc2)c(F)c1.

What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate?

The InChIKey is YFGWGDSYQOASHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O4/c1-42-32(41)29-26(5-2-6-27(29)33)23-11-12-24(28(34)18-23)19-36-30(39)21-7-9-22(10-8-21)31(40)38-16-14-37(15-17-38)25-4-3-13-35-20-25/h2-13,18,20H,14-17,19H2,1H3,(H,36,39).

What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate?

methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate has a molecular weight of 570.60 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11649882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).