tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate

C30H36F6N6O4 — CID 89384571

About tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 89384571) has the molecular formula C30H36F6N6O4 and a molecular weight of 658.64 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate
• PubChem CID: 89384571
• Molecular Formula: C30H36F6N6O4
• Molecular Weight: 658.64 g/mol
• Exact Mass: 658.27
• IUPAC Name: tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(CN2CCC(F)(C(=O)N3CCC(N(Cc4ncc(F)cc4F)C(=O)C(F)(F)F)CC3)CC2)ccn1
• InChI: InChI=1S/C30H36F6N6O4/c1-28(2,3)46-27(45)39-24-14-19(4-9-37-24)17-40-12-7-29(33,8-13-40)25(43)41-10-5-21(6-11-41)42(26(44)30(34,35)36)18-23-22(32)15-20(31)16-38-23/h4,9,14-16,21H,5-8,10-13,17-18H2,1-3H3,(H,37,39,45)
• InChIKey: RYFVAPUOVAYAAZ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate (CID 89384571) is tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CN2CCC(F)(C(=O)N3CCC(N(Cc4ncc(F)cc4F)C(=O)C(F)(F)F)CC3)CC2)ccn1.

What is the InChIKey of tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The InChIKey is RYFVAPUOVAYAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F6N6O4/c1-28(2,3)46-27(45)39-24-14-19(4-9-37-24)17-40-12-7-29(33,8-13-40)25(43)41-10-5-21(6-11-41)42(26(44)30(34,35)36)18-23-22(32)15-20(31)16-38-23/h4,9,14-16,21H,5-8,10-13,17-18H2,1-3H3,(H,37,39,45).

What are the key properties of tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate?

tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 658.64 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 89384571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).