tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H37F3N2O5 — CID 166677436

About tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 166677436) has the molecular formula C31H37F3N2O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 166677436
• Molecular Formula: C31H37F3N2O5
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.27
• IUPAC Name: tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COC(=O)[C@H](CC(C)C)N[C@@H](c1ccc2c(c1)oc1ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12)C(F)(F)F
• InChI: InChI=1S/C31H37F3N2O5/c1-18(2)15-24(28(37)39-6)35-27(31(32,33)34)21-7-9-22-23-16-20(8-10-25(23)40-26(22)17-21)19-11-13-36(14-12-19)29(38)41-30(3,4)5/h7-11,16-18,24,27,35H,12-15H2,1-6H3/t24-,27-/m0/s1
• InChIKey: LMDLBTPUQSJVCB-IGKIAQTJSA-N
• XLogP: 7.39
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 166677436) is tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)[C@H](CC(C)C)N[C@@H](c1ccc2c(c1)oc1ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is LMDLBTPUQSJVCB-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H37F3N2O5/c1-18(2)15-24(28(37)39-6)35-27(31(32,33)34)21-7-9-22-23-16-20(8-10-25(23)40-26(22)17-21)19-11-13-36(14-12-19)29(38)41-30(3,4)5/h7-11,16-18,24,27,35H,12-15H2,1-6H3/t24-,27-/m0/s1.

What are the key properties of tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 574.64 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 166677436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).