tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate

C41H52BrF6N7O8 — CID 159086253

About tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate

tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate (PubChem CID 159086253) has the molecular formula C41H52BrF6N7O8 and a molecular weight of 964.80 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate
• PubChem CID: 159086253
• Molecular Formula: C41H52BrF6N7O8
• Molecular Weight: 964.80 g/mol
• Exact Mass: 963.30
• IUPAC Name: tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CN(C2=Nc3cc(F)c(F)cc3C2)CC[C@H]1F.COC(=O)CBr.COC(=O)Cn1c(N2CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C2)nc2cc(F)c(F)cc21
• InChI: InChI=1S/C20H25F3N4O4.C18H22F3N3O2.C3H5BrO2/c1-20(2,3)31-19(29)25-15-9-26(6-5-11(15)21)18-24-14-7-12(22)13(23)8-16(14)27(18)10-17(28)30-4;1-18(2,3)26-17(25)23-15-9-24(5-4-11(15)19)16-7-10-6-12(20)13(21)8-14(10)22-16;1-6-3(5)2-4/h7-8,11,15H,5-6,9-10H2,1-4H3,(H,25,29);6,8,11,15H,4-5,7,9H2,1-3H3,(H,23,25);2H2,1H3/t2*11-,15-;/m11./s1
• InChIKey: KBMCYKVCWRBCEC-VMYTVOAFSA-N
• XLogP: 6.97
• TPSA: 165.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.80
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate?

The IUPAC name of tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate (CID 159086253) is tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate.

What is the SMILES notation for tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate?

The canonical SMILES for tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate is CC(C)(C)OC(=O)N[C@@H]1CN(C2=Nc3cc(F)c(F)cc3C2)CC[C@H]1F.COC(=O)CBr.COC(=O)Cn1c(N2CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C2)nc2cc(F)c(F)cc21.

What is the InChIKey of tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate?

The InChIKey is KBMCYKVCWRBCEC-VMYTVOAFSA-N. The full InChI is InChI=1S/C20H25F3N4O4.C18H22F3N3O2.C3H5BrO2/c1-20(2,3)31-19(29)25-15-9-26(6-5-11(15)21)18-24-14-7-12(22)13(23)8-16(14)27(18)10-17(28)30-4;1-18(2,3)26-17(25)23-15-9-24(5-4-11(15)19)16-7-10-6-12(20)13(21)8-14(10)22-16;1-6-3(5)2-4/h7-8,11,15H,5-6,9-10H2,1-4H3,(H,25,29);6,8,11,15H,4-5,7,9H2,1-3H3,(H,23,25);2H2,1H3/t2*11-,15-;/m11./s1.

What are the key properties of tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate?

tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate has a molecular weight of 964.80 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4R)-1-(5,6-difluoro-3H-indol-2-yl)-4-fluoropiperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[5,6-difluoro-2-[(3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 159086253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).