propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate

C27H27ClF5N3O2 — CID 89112093

About propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate

propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate (PubChem CID 89112093) has the molecular formula C27H27ClF5N3O2 and a molecular weight of 555.98 g/mol. Its IUPAC name is propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate.

Molecular Properties

• Compound Name: propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate
• PubChem CID: 89112093
• Molecular Formula: C27H27ClF5N3O2
• Molecular Weight: 555.98 g/mol
• Exact Mass: 555.17
• IUPAC Name: propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate
• SMILES: CCCO/C(=N\CC)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C27H27ClF5N3O2/c1-3-12-37-25(34-4-2)36-26(16-18-8-6-5-7-9-18,23-11-10-20(28)17-35-23)19-13-21(29)15-22(14-19)38-27(32,33)24(30)31/h5-11,13-15,17,24H,3-4,12,16H2,1-2H3,(H,34,36)/t26-/m0/s1
• InChIKey: GFRFKONFEDTJPD-SANMLTNESA-N
• XLogP: 6.99
• TPSA: 55.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.98
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate?

The IUPAC name of propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate (CID 89112093) is propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate.

What is the SMILES notation for propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate?

The canonical SMILES for propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate is CCCO/C(=N\CC)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate?

The InChIKey is GFRFKONFEDTJPD-SANMLTNESA-N. The full InChI is InChI=1S/C27H27ClF5N3O2/c1-3-12-37-25(34-4-2)36-26(16-18-8-6-5-7-9-18,23-11-10-20(28)17-35-23)19-13-21(29)15-22(14-19)38-27(32,33)24(30)31/h5-11,13-15,17,24H,3-4,12,16H2,1-2H3,(H,34,36)/t26-/m0/s1.

What are the key properties of propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate?

propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate has a molecular weight of 555.98 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-N'-ethylcarbamimidate is sourced from PubChem (CID 89112093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).