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

C25H20ClF5N2O2 — CID 58921288

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

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide (PubChem CID 58921288) has the molecular formula C25H20ClF5N2O2 and a molecular weight of 510.89 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide
• PubChem CID: 58921288
• Molecular Formula: C25H20ClF5N2O2
• Molecular Weight: 510.89 g/mol
• Exact Mass: 510.11
• IUPAC Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide
• SMILES: O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C1CC1
• InChI: InChI=1S/C25H20ClF5N2O2/c26-18-8-9-21(32-14-18)24(33-22(34)16-6-7-16,13-15-4-2-1-3-5-15)17-10-19(27)12-20(11-17)35-25(30,31)23(28)29/h1-5,8-12,14,16,23H,6-7,13H2,(H,33,34)/t24-/m0/s1
• InChIKey: FUMAWNRENBPBPL-DEOSSOPVSA-N
• XLogP: 6.12
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.89
LogP ≤ 5	6.12
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)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide?

The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide (CID 58921288) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide is O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C1CC1.

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

The InChIKey is FUMAWNRENBPBPL-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H20ClF5N2O2/c26-18-8-9-21(32-14-18)24(33-22(34)16-6-7-16,13-15-4-2-1-3-5-15)17-10-19(27)12-20(11-17)35-25(30,31)23(28)29/h1-5,8-12,14,16,23H,6-7,13H2,(H,33,34)/t24-/m0/s1.

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

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide has a molecular weight of 510.89 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide is sourced from PubChem (CID 58921288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).