4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid

C30H24F4IN3O4 — CID 89347681

About 4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid

4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid (PubChem CID 89347681) has the molecular formula C30H24F4IN3O4 and a molecular weight of 693.44 g/mol. Its IUPAC name is 4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid
• PubChem CID: 89347681
• Molecular Formula: C30H24F4IN3O4
• Molecular Weight: 693.44 g/mol
• Exact Mass: 693.07
• IUPAC Name: 4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid
• SMILES: O=C(Nc1ccc(C(=O)O)cc1)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(CI)cn1
• InChI: InChI=1S/C30H24F4IN3O4/c31-27(32)30(33,34)42-24-8-4-7-22(15-24)29(16-19-5-2-1-3-6-19,25-14-9-20(17-35)18-36-25)38-28(41)37-23-12-10-21(11-13-23)26(39)40/h1-15,18,27H,16-17H2,(H,39,40)(H2,37,38,41)/t29-/m0/s1
• InChIKey: GCFMWWYDECSZKR-LJAQVGFWSA-N
• XLogP: 7.26
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.44
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid?

The IUPAC name of 4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid (CID 89347681) is 4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid.

What is the SMILES notation for 4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid?

The canonical SMILES for 4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(CI)cn1.

What is the InChIKey of 4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid?

The InChIKey is GCFMWWYDECSZKR-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H24F4IN3O4/c31-27(32)30(33,34)42-24-8-4-7-22(15-24)29(16-19-5-2-1-3-6-19,25-14-9-20(17-35)18-36-25)38-28(41)37-23-12-10-21(11-13-23)26(39)40/h1-15,18,27H,16-17H2,(H,39,40)(H2,37,38,41)/t29-/m0/s1.

What are the key properties of 4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid?

4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid has a molecular weight of 693.44 g/mol, XLogP of 7.26, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 89347681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).