fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid

C32H22F10N2O4 — CID 87152031

About fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid

fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid (PubChem CID 87152031) has the molecular formula C32H22F10N2O4 and a molecular weight of 688.52 g/mol. Its IUPAC name is fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid
• PubChem CID: 87152031
• Molecular Formula: C32H22F10N2O4
• Molecular Weight: 688.52 g/mol
• Exact Mass: 688.14
• IUPAC Name: fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid
• SMILES: O=C(NC(Cc1ccccc1)(c1cccc(CN(F)C(=O)O)c1)c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H22F10N2O4/c33-23-13-22(14-24(15-23)48-32(40,41)28(35)36)30(16-18-5-2-1-3-6-18,21-8-4-7-19(11-21)17-44(42)29(46)47)43-27(45)20-9-10-26(34)25(12-20)31(37,38)39/h1-15,28H,16-17H2,(H,43,45)(H,46,47)
• InChIKey: ZYCAJNMBIZBBCQ-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.52
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid?

The IUPAC name of fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid (CID 87152031) is fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid.

What is the SMILES notation for fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid?

The canonical SMILES for fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid is O=C(NC(Cc1ccccc1)(c1cccc(CN(F)C(=O)O)c1)c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid?

The InChIKey is ZYCAJNMBIZBBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F10N2O4/c33-23-13-22(14-24(15-23)48-32(40,41)28(35)36)30(16-18-5-2-1-3-6-18,21-8-4-7-19(11-21)17-44(42)29(46)47)43-27(45)20-9-10-26(34)25(12-20)31(37,38)39/h1-15,28H,16-17H2,(H,43,45)(H,46,47).

What are the key properties of fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid?

fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid has a molecular weight of 688.52 g/mol, XLogP of 8.50, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid is sourced from PubChem (CID 87152031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).