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

C29H22F4IN3O4 — CID 88974944

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

4-[[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid (PubChem CID 88974944) has the molecular formula C29H22F4IN3O4 and a molecular weight of 679.41 g/mol. Its IUPAC name is 4-[[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid
• PubChem CID: 88974944
• Molecular Formula: C29H22F4IN3O4
• Molecular Weight: 679.41 g/mol
• Exact Mass: 679.06
• IUPAC Name: 4-[[(1S)-1-(5-iodo-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(I)cn1
• InChI: InChI=1S/C29H22F4IN3O4/c30-26(31)29(32,33)41-23-8-4-7-20(15-23)28(16-18-5-2-1-3-6-18,24-14-11-21(34)17-35-24)37-27(40)36-22-12-9-19(10-13-22)25(38)39/h1-15,17,26H,16H2,(H,38,39)(H2,36,37,40)/t28-/m0/s1
• InChIKey: OBXPTQIKKDZYSO-NDEPHWFRSA-N
• XLogP: 6.93
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.41
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid?

The IUPAC name of 4-[[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid (CID 88974944) is 4-[[(1S)-1-(5-iodo-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-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid?

The canonical SMILES for 4-[[(1S)-1-(5-iodo-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(I)cn1.

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

The InChIKey is OBXPTQIKKDZYSO-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H22F4IN3O4/c30-26(31)29(32,33)41-23-8-4-7-20(15-23)28(16-18-5-2-1-3-6-18,24-14-11-21(34)17-35-24)37-27(40)36-22-12-9-19(10-13-22)25(38)39/h1-15,17,26H,16H2,(H,38,39)(H2,36,37,40)/t28-/m0/s1.

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

4-[[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid has a molecular weight of 679.41 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 88974944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).