N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene

C37H28F10N2O2 — CID 143472117

About N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene

N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene (PubChem CID 143472117) has the molecular formula C37H28F10N2O2 and a molecular weight of 722.62 g/mol. Its IUPAC name is N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene.

Molecular Properties

• Compound Name: N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene
• PubChem CID: 143472117
• Molecular Formula: C37H28F10N2O2
• Molecular Weight: 722.62 g/mol
• Exact Mass: 722.20
• IUPAC Name: N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene
• SMILES: Cc1ccccc1.O=C(NC(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(NCc2ccccc2)c1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H20F10N2O2.C7H8/c31-20-10-19(11-21(14-20)44-30(39,40)28(34)35)26(42-27(43)18-7-8-23(32)22(12-18)29(36,37)38)17-6-9-24(33)25(13-17)41-15-16-4-2-1-3-5-16;1-7-5-3-2-4-6-7/h1-14,26,28,41H,15H2,(H,42,43);2-6H,1H3
• InChIKey: KZRYCZYQOKFWFG-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.62
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene?

The IUPAC name of N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene (CID 143472117) is N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene.

What is the SMILES notation for N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene?

The canonical SMILES for N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene is Cc1ccccc1.O=C(NC(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(NCc2ccccc2)c1)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene?

The InChIKey is KZRYCZYQOKFWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F10N2O2.C7H8/c31-20-10-19(11-21(14-20)44-30(39,40)28(34)35)26(42-27(43)18-7-8-23(32)22(12-18)29(36,37)38)17-6-9-24(33)25(13-17)41-15-16-4-2-1-3-5-16;1-7-5-3-2-4-6-7/h1-14,26,28,41H,15H2,(H,42,43);2-6H,1H3.

What are the key properties of N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene?

N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene has a molecular weight of 722.62 g/mol, XLogP of 10.49, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene is sourced from PubChem (CID 143472117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).