(1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C30H26ClF4N3O4 — CID 58920258

About (1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 58920258) has the molecular formula C30H26ClF4N3O4 and a molecular weight of 604.00 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 58920258
• Molecular Formula: C30H26ClF4N3O4
• Molecular Weight: 604.00 g/mol
• Exact Mass: 603.15
• IUPAC Name: (1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: O=C(N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C30H26ClF4N3O4/c31-21-11-12-23(36-16-21)29(15-17-5-2-1-3-6-17,20-7-4-8-22(14-20)42-30(34,35)27(32)33)38-28(41)37-25-19-10-9-18(13-19)24(25)26(39)40/h1-12,14,16,18-19,24-25,27H,13,15H2,(H,39,40)(H2,37,38,41)/t18-,19+,24+,25-,29-/m0/s1
• InChIKey: GCKLLFHXGNAWPJ-AQVKDHCBSA-N
• XLogP: 6.03
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.00
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 58920258) is (1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of (1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is GCKLLFHXGNAWPJ-AQVKDHCBSA-N. The full InChI is InChI=1S/C30H26ClF4N3O4/c31-21-11-12-23(36-16-21)29(15-17-5-2-1-3-6-17,20-7-4-8-22(14-20)42-30(34,35)27(32)33)38-28(41)37-25-19-10-9-18(13-19)24(25)26(39)40/h1-12,14,16,18-19,24-25,27H,13,15H2,(H,39,40)(H2,37,38,41)/t18-,19+,24+,25-,29-/m0/s1.

What are the key properties of (1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 604.00 g/mol, XLogP of 6.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 58920258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).