N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+)

C22H24F3NO3U — CID 168904978

About N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+)

N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+) (PubChem CID 168904978) has the molecular formula C22H24F3NO3U and a molecular weight of 645.46 g/mol. Its IUPAC name is N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+).

Molecular Properties

• Compound Name: N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+)
• PubChem CID: 168904978
• Molecular Formula: C22H24F3NO3U
• Molecular Weight: 645.46 g/mol
• Exact Mass: 645.22
• IUPAC Name: N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+)
• SMILES: C=CC.[CH2-]CCc1[c-]c(-c2ccc(OC(F)(F)F)cc2)cc(CNC=O)c1CO.[U+2]
• InChI: InChI=1S/C19H18F3NO3.C3H6.U/c1-2-3-14-8-15(9-16(10-23-12-25)18(14)11-24)13-4-6-17(7-5-13)26-19(20,21)22;1-3-2;/h4-7,9,12,24H,1-3,10-11H2,(H,23,25);3H,1H2,2H3;/q-2;;+2
• InChIKey: POQGQRWYFAIXHJ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.46
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+)?

The IUPAC name of N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+) (CID 168904978) is N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+).

What is the SMILES notation for N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+)?

The canonical SMILES for N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+) is C=CC.[CH2-]CCc1[c-]c(-c2ccc(OC(F)(F)F)cc2)cc(CNC=O)c1CO.[U+2].

What is the InChIKey of N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+)?

The InChIKey is POQGQRWYFAIXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3.C3H6.U/c1-2-3-14-8-15(9-16(10-23-12-25)18(14)11-24)13-4-6-17(7-5-13)26-19(20,21)22;1-3-2;/h4-7,9,12,24H,1-3,10-11H2,(H,23,25);3H,1H2,2H3;/q-2;;+2.

What are the key properties of N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+)?

N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+) has a molecular weight of 645.46 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+) is sourced from PubChem (CID 168904978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).