N-[(1S)-2-(2-bromophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C29H17BrClF9N2O2 — CID 58920072

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

N-[(1S)-2-(2-bromophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58920072) has the molecular formula C29H17BrClF9N2O2 and a molecular weight of 711.81 g/mol. Its IUPAC name is N-[(1S)-2-(2-bromophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(2-bromophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 58920072
• Molecular Formula: C29H17BrClF9N2O2
• Molecular Weight: 711.81 g/mol
• Exact Mass: 710.00
• IUPAC Name: N-[(1S)-2-(2-bromophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: O=C(N[C@@](Cc1ccccc1Br)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H17BrClF9N2O2/c30-22-4-2-1-3-16(22)13-27(24-8-6-18(31)14-41-24,17-10-19(32)12-20(11-17)44-29(39,40)26(34)35)42-25(43)15-5-7-23(33)21(9-15)28(36,37)38/h1-12,14,26H,13H2,(H,42,43)/t27-/m0/s1
• InChIKey: CYUQJGDJJWQTNC-MHZLTWQESA-N
• XLogP: 8.95
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.81
LogP ≤ 5	8.95
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-[(1S)-2-(2-bromophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1S)-2-(2-bromophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58920072) is N-[(1S)-2-(2-bromophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(1S)-2-(2-bromophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(N[C@@](Cc1ccccc1Br)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1.

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

The InChIKey is CYUQJGDJJWQTNC-MHZLTWQESA-N. The full InChI is InChI=1S/C29H17BrClF9N2O2/c30-22-4-2-1-3-16(22)13-27(24-8-6-18(31)14-41-24,17-10-19(32)12-20(11-17)44-29(39,40)26(34)35)42-25(43)15-5-7-23(33)21(9-15)28(36,37)38/h1-12,14,26H,13H2,(H,42,43)/t27-/m0/s1.

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

N-[(1S)-2-(2-bromophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 711.81 g/mol, XLogP of 8.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(2-bromophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58920072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).