4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid

C33H24ClF9N2O4 — CID 58920769

About 4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid

4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid (PubChem CID 58920769) has the molecular formula C33H24ClF9N2O4 and a molecular weight of 719.00 g/mol. Its IUPAC name is 4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid
• PubChem CID: 58920769
• Molecular Formula: C33H24ClF9N2O4
• Molecular Weight: 719.00 g/mol
• Exact Mass: 718.13
• IUPAC Name: 4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid
• SMILES: O=C(O)CCCc1cccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C33H24ClF9N2O4/c34-22-8-10-27(44-17-22)31(16-19-5-1-3-18(11-19)4-2-6-28(46)47,21-13-23(35)15-24(14-21)49-33(42,43)30(37)38)45-29(48)20-7-9-26(36)25(12-20)32(39,40)41/h1,3,5,7-15,17,30H,2,4,6,16H2,(H,45,48)(H,46,47)/t31-/m0/s1
• InChIKey: QFMDLIOYYRYZAG-HKBQPEDESA-N
• XLogP: 8.59
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.00
LogP ≤ 5	8.59
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 4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid?

The IUPAC name of 4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid (CID 58920769) is 4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid.

What is the SMILES notation for 4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid?

The canonical SMILES for 4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid is O=C(O)CCCc1cccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)c1.

What is the InChIKey of 4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid?

The InChIKey is QFMDLIOYYRYZAG-HKBQPEDESA-N. The full InChI is InChI=1S/C33H24ClF9N2O4/c34-22-8-10-27(44-17-22)31(16-19-5-1-3-18(11-19)4-2-6-28(46)47,21-13-23(35)15-24(14-21)49-33(42,43)30(37)38)45-29(48)20-7-9-26(36)25(12-20)32(39,40)41/h1,3,5,7-15,17,30H,2,4,6,16H2,(H,45,48)(H,46,47)/t31-/m0/s1.

What are the key properties of 4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid?

4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid has a molecular weight of 719.00 g/mol, XLogP of 8.59, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid is sourced from PubChem (CID 58920769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).