N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide

C31H37F3N2O5 — CID 88954582

About N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide

N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide (PubChem CID 88954582) has the molecular formula C31H37F3N2O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide.

Molecular Properties

• Compound Name: N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide
• PubChem CID: 88954582
• Molecular Formula: C31H37F3N2O5
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.27
• IUPAC Name: N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide
• SMILES: CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN(C=O)C(=O)N(C)C(C)c1ccccc1
• InChI: InChI=1S/C31H37F3N2O5/c1-5-12-23-18-25-26(31(32,33)34)19-27(38)41-29(25)24(13-6-2)28(23)40-17-11-10-16-36(20-37)30(39)35(4)21(3)22-14-8-7-9-15-22/h7-9,14-15,18-21H,5-6,10-13,16-17H2,1-4H3
• InChIKey: GISQPCCBZMQYII-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 80.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide?

The IUPAC name of N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide (CID 88954582) is N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide.

What is the SMILES notation for N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide?

The canonical SMILES for N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide is CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN(C=O)C(=O)N(C)C(C)c1ccccc1.

What is the InChIKey of N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide?

The InChIKey is GISQPCCBZMQYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N2O5/c1-5-12-23-18-25-26(31(32,33)34)19-27(38)41-29(25)24(13-6-2)28(23)40-17-11-10-16-36(20-37)30(39)35(4)21(3)22-14-8-7-9-15-22/h7-9,14-15,18-21H,5-6,10-13,16-17H2,1-4H3.

What are the key properties of N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide?

N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide has a molecular weight of 574.64 g/mol, XLogP of 7.15, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide is sourced from PubChem (CID 88954582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).