5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide

C30H33F2N5O4 — CID 42756404

About 5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide

5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42756404) has the molecular formula C30H33F2N5O4 and a molecular weight of 565.62 g/mol. Its IUPAC name is 5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 42756404
• Molecular Formula: C30H33F2N5O4
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.25
• IUPAC Name: 5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2C(=O)NCC2CCCO2)CC1
• InChI: InChI=1S/C30H33F2N5O4/c1-40-28-7-3-2-6-27(28)37-14-12-36(13-15-37)26-11-9-21(18-23(26)29(38)33-19-22-5-4-16-41-22)34-30(39)35-25-10-8-20(31)17-24(25)32/h2-3,6-11,17-18,22H,4-5,12-16,19H2,1H3,(H,33,38)(H2,34,35,39)
• InChIKey: DSLTYFAWKHEBMY-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide (CID 42756404) is 5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2C(=O)NCC2CCCO2)CC1.

What is the InChIKey of 5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is DSLTYFAWKHEBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O4/c1-40-28-7-3-2-6-27(28)37-14-12-36(13-15-37)26-11-9-21(18-23(26)29(38)33-19-22-5-4-16-41-22)34-30(39)35-25-10-8-20(31)17-24(25)32/h2-3,6-11,17-18,22H,4-5,12-16,19H2,1H3,(H,33,38)(H2,34,35,39).

What are the key properties of 5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide?

5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 565.62 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42756404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).