2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide

C28H31F3N2O5 — CID 143856029

About 2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide

2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide (PubChem CID 143856029) has the molecular formula C28H31F3N2O5 and a molecular weight of 532.56 g/mol. Its IUPAC name is 2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide.

Molecular Properties

• Compound Name: 2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide
• PubChem CID: 143856029
• Molecular Formula: C28H31F3N2O5
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.22
• IUPAC Name: 2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide
• SMILES: CCCc1c(OCCCCN(C=O)C(=O)C(C)(N)c2ccc(C)cc2)ccc2c(C(F)(F)F)cc(=O)oc12
• InChI: InChI=1S/C28H31F3N2O5/c1-4-7-21-23(13-12-20-22(28(29,30)31)16-24(35)38-25(20)21)37-15-6-5-14-33(17-34)26(36)27(3,32)19-10-8-18(2)9-11-19/h8-13,16-17H,4-7,14-15,32H2,1-3H3
• InChIKey: PPGDSUNPOATJOC-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 102.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide?

The IUPAC name of 2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide (CID 143856029) is 2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide.

What is the SMILES notation for 2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide?

The canonical SMILES for 2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide is CCCc1c(OCCCCN(C=O)C(=O)C(C)(N)c2ccc(C)cc2)ccc2c(C(F)(F)F)cc(=O)oc12.

What is the InChIKey of 2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide?

The InChIKey is PPGDSUNPOATJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O5/c1-4-7-21-23(13-12-20-22(28(29,30)31)16-24(35)38-25(20)21)37-15-6-5-14-33(17-34)26(36)27(3,32)19-10-8-18(2)9-11-19/h8-13,16-17H,4-7,14-15,32H2,1-3H3.

What are the key properties of 2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide?

2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide has a molecular weight of 532.56 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide is sourced from PubChem (CID 143856029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).