4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide

C27H34F2N4O4S — CID 123692857

About 4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide

4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide (PubChem CID 123692857) has the molecular formula C27H34F2N4O4S and a molecular weight of 548.66 g/mol. Its IUPAC name is 4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide
• PubChem CID: 123692857
• Molecular Formula: C27H34F2N4O4S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.23
• IUPAC Name: 4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide
• SMILES: CN(C(=O)c1ccc(F)cc1)C(CCCNC1CC1c1ccc(F)cc1)C(=O)N1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C27H34F2N4O4S/c1-31(26(34)20-7-11-22(29)12-8-20)25(27(35)32-14-16-33(17-15-32)38(2,36)37)4-3-13-30-24-18-23(24)19-5-9-21(28)10-6-19/h5-12,23-25,30H,3-4,13-18H2,1-2H3
• InChIKey: SEOHOYZSXXJIHU-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide?

The IUPAC name of 4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide (CID 123692857) is 4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide.

What is the SMILES notation for 4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide?

The canonical SMILES for 4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide is CN(C(=O)c1ccc(F)cc1)C(CCCNC1CC1c1ccc(F)cc1)C(=O)N1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide?

The InChIKey is SEOHOYZSXXJIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O4S/c1-31(26(34)20-7-11-22(29)12-8-20)25(27(35)32-14-16-33(17-15-32)38(2,36)37)4-3-13-30-24-18-23(24)19-5-9-21(28)10-6-19/h5-12,23-25,30H,3-4,13-18H2,1-2H3.

What are the key properties of 4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide?

4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide has a molecular weight of 548.66 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 123692857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).