N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide

C32H26F7NO3 — CID 140633358

About N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide

N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide (PubChem CID 140633358) has the molecular formula C32H26F7NO3 and a molecular weight of 605.55 g/mol. Its IUPAC name is N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide
• PubChem CID: 140633358
• Molecular Formula: C32H26F7NO3
• Molecular Weight: 605.55 g/mol
• Exact Mass: 605.18
• IUPAC Name: N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide
• SMILES: CC(C)Oc1cc([C@@](NC(=O)c2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)[C@H](F)c2ccccc2)ccc1F
• InChI: InChI=1S/C32H26F7NO3/c1-19(2)42-27-17-22(13-14-26(27)34)31(28(35)20-9-5-3-6-10-20,40-29(41)21-11-7-4-8-12-21)23-15-24(33)18-25(16-23)43-32(38,39)30(36)37/h3-19,28,30H,1-2H3,(H,40,41)/t28-,31-/m1/s1
• InChIKey: XBXTWWBAFGYGRI-GRKNLSHJSA-N
• XLogP: 8.37
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
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-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide?

The IUPAC name of N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide (CID 140633358) is N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide.

What is the SMILES notation for N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide?

The canonical SMILES for N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide is CC(C)Oc1cc([C@@](NC(=O)c2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)[C@H](F)c2ccccc2)ccc1F.

What is the InChIKey of N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide?

The InChIKey is XBXTWWBAFGYGRI-GRKNLSHJSA-N. The full InChI is InChI=1S/C32H26F7NO3/c1-19(2)42-27-17-22(13-14-26(27)34)31(28(35)20-9-5-3-6-10-20,40-29(41)21-11-7-4-8-12-21)23-15-24(33)18-25(16-23)43-32(38,39)30(36)37/h3-19,28,30H,1-2H3,(H,40,41)/t28-,31-/m1/s1.

What are the key properties of N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide?

N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide has a molecular weight of 605.55 g/mol, XLogP of 8.37, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide is sourced from PubChem (CID 140633358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).