cis-(1S,2R)-2-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]cyclopentane-1-carboxylic acid

C29H28F4IN3O4 — CID 89347549

About cis-(1S,2R)-2-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]cyclopentane-1-carboxylic acid

cis-(1S,2R)-2-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 89347549) has the molecular formula C29H28F4IN3O4 and a molecular weight of 685.46 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]cyclopentane-1-carboxylic acid
• PubChem CID: 89347549
• Molecular Formula: C29H28F4IN3O4
• Molecular Weight: 685.46 g/mol
• Exact Mass: 685.11
• IUPAC Name: cis-(1S,2R)-2-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]cyclopentane-1-carboxylic acid
• SMILES: O=C(N[C@@H]1CCC[C@@H]1C(=O)O)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(CI)cn1
• InChI: InChI=1S/C29H28F4IN3O4/c30-26(31)29(32,33)41-21-9-4-8-20(14-21)28(15-18-6-2-1-3-7-18,24-13-12-19(16-34)17-35-24)37-27(40)36-23-11-5-10-22(23)25(38)39/h1-4,6-9,12-14,17,22-23,26H,5,10-11,15-16H2,(H,38,39)(H2,36,37,40)/t22-,23+,28-/m0/s1
• InChIKey: GCSKIKSTSLRVOD-JWZKTCGFSA-N
• XLogP: 6.29
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.46
LogP ≤ 5	6.29
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 cis-(1S,2R)-2-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]cyclopentane-1-carboxylic acid (CID 89347549) is cis-(1S,2R)-2-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]cyclopentane-1-carboxylic acid.

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

The canonical SMILES for cis-(1S,2R)-2-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]cyclopentane-1-carboxylic acid is O=C(N[C@@H]1CCC[C@@H]1C(=O)O)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(CI)cn1.

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

The InChIKey is GCSKIKSTSLRVOD-JWZKTCGFSA-N. The full InChI is InChI=1S/C29H28F4IN3O4/c30-26(31)29(32,33)41-21-9-4-8-20(14-21)28(15-18-6-2-1-3-7-18,24-13-12-19(16-34)17-35-24)37-27(40)36-23-11-5-10-22(23)25(38)39/h1-4,6-9,12-14,17,22-23,26H,5,10-11,15-16H2,(H,38,39)(H2,36,37,40)/t22-,23+,28-/m0/s1.

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

cis-(1S,2R)-2-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 685.46 g/mol, XLogP of 6.29, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 89347549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).