N-[(1S)-2-(4-ethynylphenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C34H20F13NO — CID 59541240

About N-[(1S)-2-(4-ethynylphenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[(1S)-2-(4-ethynylphenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 59541240) has the molecular formula C34H20F13NO and a molecular weight of 705.51 g/mol. Its IUPAC name is N-[(1S)-2-(4-ethynylphenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(4-ethynylphenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 59541240
• Molecular Formula: C34H20F13NO
• Molecular Weight: 705.51 g/mol
• Exact Mass: 705.13
• IUPAC Name: N-[(1S)-2-(4-ethynylphenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: C#Cc1ccc(C[C@@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(CC(F)(F)C(F)F)c2)c2ccc(F)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C34H20F13NO/c1-2-18-3-5-19(6-4-18)16-31(22-8-10-28(37)26(15-22)34(45,46)47,23-11-20(12-24(35)14-23)17-32(40,41)30(38)39)48-29(49)21-7-9-27(36)25(13-21)33(42,43)44/h1,3-15,30H,16-17H2,(H,48,49)/t31-/m0/s1
• InChIKey: XOLBGDPOXISIQZ-HKBQPEDESA-N
• XLogP: 9.48
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.51
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-(4-ethynylphenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 59541240) is N-[(1S)-2-(4-ethynylphenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(1S)-2-(4-ethynylphenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is C#Cc1ccc(C[C@@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(CC(F)(F)C(F)F)c2)c2ccc(F)c(C(F)(F)F)c2)cc1.

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

The InChIKey is XOLBGDPOXISIQZ-HKBQPEDESA-N. The full InChI is InChI=1S/C34H20F13NO/c1-2-18-3-5-19(6-4-18)16-31(22-8-10-28(37)26(15-22)34(45,46)47,23-11-20(12-24(35)14-23)17-32(40,41)30(38)39)48-29(49)21-7-9-27(36)25(13-21)33(42,43)44/h1,3-15,30H,16-17H2,(H,48,49)/t31-/m0/s1.

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

N-[(1S)-2-(4-ethynylphenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 705.51 g/mol, XLogP of 9.48, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(4-ethynylphenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59541240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).