methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate

C33H25F9N2O4 — CID 59458730

About methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate

methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate (PubChem CID 59458730) has the molecular formula C33H25F9N2O4 and a molecular weight of 684.56 g/mol. Its IUPAC name is methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate
• PubChem CID: 59458730
• Molecular Formula: C33H25F9N2O4
• Molecular Weight: 684.56 g/mol
• Exact Mass: 684.17
• IUPAC Name: methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate
• SMILES: COC(=O)NCc1cc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)CF)c2)ccc1F
• InChI: InChI=1S/C33H25F9N2O4/c1-47-30(46)43-17-21-11-22(8-10-27(21)36)31(16-19-5-3-2-4-6-19,23-13-24(35)15-25(14-23)48-32(38,39)18-34)44-29(45)20-7-9-28(37)26(12-20)33(40,41)42/h2-15H,16-18H2,1H3,(H,43,46)(H,44,45)/t31-/m1/s1
• InChIKey: GDTXCIFJTMPZAO-WJOKGBTCSA-N
• XLogP: 7.84
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.56
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate?

The IUPAC name of methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate (CID 59458730) is methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate.

What is the SMILES notation for methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate?

The canonical SMILES for methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate is COC(=O)NCc1cc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)CF)c2)ccc1F.

What is the InChIKey of methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate?

The InChIKey is GDTXCIFJTMPZAO-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H25F9N2O4/c1-47-30(46)43-17-21-11-22(8-10-27(21)36)31(16-19-5-3-2-4-6-19,23-13-24(35)15-25(14-23)48-32(38,39)18-34)44-29(45)20-7-9-28(37)26(12-20)33(40,41)42/h2-15H,16-18H2,1H3,(H,43,46)(H,44,45)/t31-/m1/s1.

What are the key properties of methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate?

methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate has a molecular weight of 684.56 g/mol, XLogP of 7.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2-trifluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59458730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).