2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide

C30H33FN4O3 — CID 42679914

About 2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide

2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide (PubChem CID 42679914) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
• PubChem CID: 42679914
• Molecular Formula: C30H33FN4O3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.25
• IUPAC Name: 2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
• SMILES: Cc1cccc(CN2CCN(c3ccc(NC(=O)c4ccccc4F)cc3C(=O)N3CCOCC3)CC2)c1
• InChI: InChI=1S/C30H33FN4O3/c1-22-5-4-6-23(19-22)21-33-11-13-34(14-12-33)28-10-9-24(32-29(36)25-7-2-3-8-27(25)31)20-26(28)30(37)35-15-17-38-18-16-35/h2-10,19-20H,11-18,21H2,1H3,(H,32,36)
• InChIKey: CDQXELWRQBWNMF-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide?

The IUPAC name of 2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide (CID 42679914) is 2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide?

The canonical SMILES for 2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide is Cc1cccc(CN2CCN(c3ccc(NC(=O)c4ccccc4F)cc3C(=O)N3CCOCC3)CC2)c1.

What is the InChIKey of 2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide?

The InChIKey is CDQXELWRQBWNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-22-5-4-6-23(19-22)21-33-11-13-34(14-12-33)28-10-9-24(32-29(36)25-7-2-3-8-27(25)31)20-26(28)30(37)35-15-17-38-18-16-35/h2-10,19-20H,11-18,21H2,1H3,(H,32,36).

What are the key properties of 2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide?

2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide has a molecular weight of 516.62 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide is sourced from PubChem (CID 42679914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).