ethyl (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]heptane-2-carboxylate

C32H32ClF4N3O4 — CID 89340761

About ethyl (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]heptane-2-carboxylate

ethyl (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]heptane-2-carboxylate (PubChem CID 89340761) has the molecular formula C32H32ClF4N3O4 and a molecular weight of 634.07 g/mol. Its IUPAC name is ethyl (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]heptane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (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]heptane-2-carboxylate
• PubChem CID: 89340761
• Molecular Formula: C32H32ClF4N3O4
• Molecular Weight: 634.07 g/mol
• Exact Mass: 633.20
• IUPAC Name: ethyl (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]heptane-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C32H32ClF4N3O4/c1-2-43-28(41)26-20-11-12-21(15-20)27(26)39-30(42)40-31(17-19-7-4-3-5-8-19,25-14-13-23(33)18-38-25)22-9-6-10-24(16-22)44-32(36,37)29(34)35/h3-10,13-14,16,18,20-21,26-27,29H,2,11-12,15,17H2,1H3,(H2,39,40,42)/t20-,21+,26-,27+,31+/m1/s1
• InChIKey: UNOMRNGAUKJIEH-GQPASCPRSA-N
• XLogP: 6.74
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.07
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (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]heptane-2-carboxylate?

The IUPAC name of ethyl (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]heptane-2-carboxylate (CID 89340761) is ethyl (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]heptane-2-carboxylate.

What is the SMILES notation for ethyl (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]heptane-2-carboxylate?

The canonical SMILES for ethyl (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]heptane-2-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of ethyl (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]heptane-2-carboxylate?

The InChIKey is UNOMRNGAUKJIEH-GQPASCPRSA-N. The full InChI is InChI=1S/C32H32ClF4N3O4/c1-2-43-28(41)26-20-11-12-21(15-20)27(26)39-30(42)40-31(17-19-7-4-3-5-8-19,25-14-13-23(33)18-38-25)22-9-6-10-24(16-22)44-32(36,37)29(34)35/h3-10,13-14,16,18,20-21,26-27,29H,2,11-12,15,17H2,1H3,(H2,39,40,42)/t20-,21+,26-,27+,31+/m1/s1.

What are the key properties of ethyl (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]heptane-2-carboxylate?

ethyl (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]heptane-2-carboxylate has a molecular weight of 634.07 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (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]heptane-2-carboxylate is sourced from PubChem (CID 89340761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).