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

C26H22ClF6N3O2 — CID 58920527

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

(3R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-fluoropyrrolidine-1-carboxamide (PubChem CID 58920527) has the molecular formula C26H22ClF6N3O2 and a molecular weight of 557.92 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-fluoropyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-fluoropyrrolidine-1-carboxamide
• PubChem CID: 58920527
• Molecular Formula: C26H22ClF6N3O2
• Molecular Weight: 557.92 g/mol
• Exact Mass: 557.13
• IUPAC Name: (3R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-fluoropyrrolidine-1-carboxamide
• SMILES: O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CC[C@@H](F)C1
• InChI: InChI=1S/C26H22ClF6N3O2/c27-18-6-7-22(34-14-18)25(13-16-4-2-1-3-5-16,35-24(37)36-9-8-19(28)15-36)17-10-20(29)12-21(11-17)38-26(32,33)23(30)31/h1-7,10-12,14,19,23H,8-9,13,15H2,(H,35,37)/t19-,25+/m1/s1
• InChIKey: MUIDARRFIBRCFR-CLOONOSVSA-N
• XLogP: 6.35
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.92
LogP ≤ 5	6.35
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 (3R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-fluoropyrrolidine-1-carboxamide?

The IUPAC name of (3R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-fluoropyrrolidine-1-carboxamide (CID 58920527) is (3R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-fluoropyrrolidine-1-carboxamide.

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

The canonical SMILES for (3R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-fluoropyrrolidine-1-carboxamide is O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CC[C@@H](F)C1.

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

The InChIKey is MUIDARRFIBRCFR-CLOONOSVSA-N. The full InChI is InChI=1S/C26H22ClF6N3O2/c27-18-6-7-22(34-14-18)25(13-16-4-2-1-3-5-16,35-24(37)36-9-8-19(28)15-36)17-10-20(29)12-21(11-17)38-26(32,33)23(30)31/h1-7,10-12,14,19,23H,8-9,13,15H2,(H,35,37)/t19-,25+/m1/s1.

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

(3R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-fluoropyrrolidine-1-carboxamide has a molecular weight of 557.92 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 58920527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).