methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate

C32H32ClF5N4O5 — CID 58920040

About methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate

methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate (PubChem CID 58920040) has the molecular formula C32H32ClF5N4O5 and a molecular weight of 683.07 g/mol. Its IUPAC name is methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate
• PubChem CID: 58920040
• Molecular Formula: C32H32ClF5N4O5
• Molecular Weight: 683.07 g/mol
• Exact Mass: 682.20
• IUPAC Name: methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C1CCC(NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)CC1
• InChI: InChI=1S/C32H32ClF5N4O5/c1-46-27(43)18-40-28(44)20-7-10-24(11-8-20)41-30(45)42-31(16-19-5-3-2-4-6-19,26-12-9-22(33)17-39-26)21-13-23(34)15-25(14-21)47-32(37,38)29(35)36/h2-6,9,12-15,17,20,24,29H,7-8,10-11,16,18H2,1H3,(H,40,44)(H2,41,42,45)/t20?,24?,31-/m0/s1
• InChIKey: SWIMXTWDYZKZLJ-XCFZAQPLSA-N
• XLogP: 5.74
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.07
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate?

The IUPAC name of methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate (CID 58920040) is methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate is COC(=O)CNC(=O)C1CCC(NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)CC1.

What is the InChIKey of methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate?

The InChIKey is SWIMXTWDYZKZLJ-XCFZAQPLSA-N. The full InChI is InChI=1S/C32H32ClF5N4O5/c1-46-27(43)18-40-28(44)20-7-10-24(11-8-20)41-30(45)42-31(16-19-5-3-2-4-6-19,26-12-9-22(33)17-39-26)21-13-23(34)15-25(14-21)47-32(37,38)29(35)36/h2-6,9,12-15,17,20,24,29H,7-8,10-11,16,18H2,1H3,(H,40,44)(H2,41,42,45)/t20?,24?,31-/m0/s1.

What are the key properties of methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate?

methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate has a molecular weight of 683.07 g/mol, XLogP of 5.74, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]acetate is sourced from PubChem (CID 58920040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).