N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide

C30H33F3N4O3 — CID 44532094

About N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide

N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 44532094) has the molecular formula C30H33F3N4O3 and a molecular weight of 554.61 g/mol. Its IUPAC name is N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 44532094
• Molecular Formula: C30H33F3N4O3
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.25
• IUPAC Name: N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide
• SMILES: COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1
• InChI: InChI=1S/C30H33F3N4O3/c1-40-27-7-3-2-6-26(27)37-20-18-36(19-21-37)17-5-4-16-34-28(38)22-10-14-25(15-11-22)35-29(39)23-8-12-24(13-9-23)30(31,32)33/h2-3,6-15H,4-5,16-21H2,1H3,(H,34,38)(H,35,39)
• InChIKey: MRFCEJIBWSAONR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
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 N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide (CID 44532094) is N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide is COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1.

What is the InChIKey of N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide?

The InChIKey is MRFCEJIBWSAONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O3/c1-40-27-7-3-2-6-26(27)37-20-18-36(19-21-37)17-5-4-16-34-28(38)22-10-14-25(15-11-22)35-29(39)23-8-12-24(13-9-23)30(31,32)33/h2-3,6-15H,4-5,16-21H2,1H3,(H,34,38)(H,35,39).

What are the key properties of N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide?

N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 554.61 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 44532094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).