N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide

C30H18BrF10NO2 — CID 89360110

About N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide

N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide (PubChem CID 89360110) has the molecular formula C30H18BrF10NO2 and a molecular weight of 694.36 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide
• PubChem CID: 89360110
• Molecular Formula: C30H18BrF10NO2
• Molecular Weight: 694.36 g/mol
• Exact Mass: 693.04
• IUPAC Name: N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide
• SMILES: C[C@](c1cc(F)cc(OC(F)(F)C(F)F)c1)(c1ccc(F)c(Br)c1)N(C(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccccc1
• InChI: InChI=1S/C30H18BrF10NO2/c1-28(17-8-10-25(34)23(31)14-17,18-12-19(32)15-21(13-18)44-30(40,41)27(35)36)42(20-5-3-2-4-6-20)26(43)16-7-9-24(33)22(11-16)29(37,38)39/h2-15,27H,1H3/t28-/m1/s1
• InChIKey: XVIMFFPHIZUDBP-MUUNZHRXSA-N
• XLogP: 9.73
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.36
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide (CID 89360110) is N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide is C[C@](c1cc(F)cc(OC(F)(F)C(F)F)c1)(c1ccc(F)c(Br)c1)N(C(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccccc1.

What is the InChIKey of N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide?

The InChIKey is XVIMFFPHIZUDBP-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H18BrF10NO2/c1-28(17-8-10-25(34)23(31)14-17,18-12-19(32)15-21(13-18)44-30(40,41)27(35)36)42(20-5-3-2-4-6-20)26(43)16-7-9-24(33)22(11-16)29(37,38)39/h2-15,27H,1H3/t28-/m1/s1.

What are the key properties of N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide?

N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide has a molecular weight of 694.36 g/mol, XLogP of 9.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-N-phenyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 89360110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).