2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C25H18ClF11N2O2 — CID 58920343

About 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 58920343) has the molecular formula C25H18ClF11N2O2 and a molecular weight of 622.86 g/mol. Its IUPAC name is 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 58920343
• Molecular Formula: C25H18ClF11N2O2
• Molecular Weight: 622.86 g/mol
• Exact Mass: 622.09
• IUPAC Name: 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: OC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H18ClF11N2O2/c26-16-6-7-19(38-12-16)21(11-14-4-2-1-3-5-14,39-13-22(40,24(32,33)34)25(35,36)37)15-8-17(27)10-18(9-15)41-23(30,31)20(28)29/h1-10,12,20,39-40H,11,13H2/t21-/m0/s1
• InChIKey: HVDWFUVOSSLMLK-NRFANRHFSA-N
• XLogP: 7.04
• TPSA: 54.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.86
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 58920343) is 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is HVDWFUVOSSLMLK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H18ClF11N2O2/c26-16-6-7-19(38-12-16)21(11-14-4-2-1-3-5-14,39-13-22(40,24(32,33)34)25(35,36)37)15-8-17(27)10-18(9-15)41-23(30,31)20(28)29/h1-10,12,20,39-40H,11,13H2/t21-/m0/s1.

What are the key properties of 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 622.86 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 58920343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).