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

C27H22ClF8N3O2 — CID 58920230

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

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 58920230) has the molecular formula C27H22ClF8N3O2 and a molecular weight of 607.93 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]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
• PubChem CID: 58920230
• Molecular Formula: C27H22ClF8N3O2
• Molecular Weight: 607.93 g/mol
• Exact Mass: 607.13
• IUPAC Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
• SMILES: O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC(C(F)(F)F)C1
• InChI: InChI=1S/C27H22ClF8N3O2/c28-19-6-7-22(37-14-19)25(13-16-4-2-1-3-5-16,38-24(40)39-9-8-17(15-39)26(32,33)34)18-10-20(29)12-21(11-18)41-27(35,36)23(30)31/h1-7,10-12,14,17,23H,8-9,13,15H2,(H,38,40)/t17?,25-/m0/s1
• InChIKey: GQABHQZZYMNCSN-HHPDBAQJSA-N
• XLogP: 7.19
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.93
LogP ≤ 5	7.19
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]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?

The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 58920230) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

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]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC(C(F)(F)F)C1.

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

The InChIKey is GQABHQZZYMNCSN-HHPDBAQJSA-N. The full InChI is InChI=1S/C27H22ClF8N3O2/c28-19-6-7-22(37-14-19)25(13-16-4-2-1-3-5-16,38-24(40)39-9-8-17(15-39)26(32,33)34)18-10-20(29)12-21(11-18)41-27(35,36)23(30)31/h1-7,10-12,14,17,23H,8-9,13,15H2,(H,38,40)/t17?,25-/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]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 607.93 g/mol, XLogP of 7.19, 8 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]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 58920230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).