tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

C25H28F4N4O4 — CID 164753253

About tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (PubChem CID 164753253) has the molecular formula C25H28F4N4O4 and a molecular weight of 524.52 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
• PubChem CID: 164753253
• Molecular Formula: C25H28F4N4O4
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.20
• IUPAC Name: tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)C(=O)N2C[C@@H](C)C(F)(F)C[C@@H]2c2ccc(F)c(F)c2)cnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H28F4N4O4/c1-13-8-16(11-30-20(13)32-23(36)37-24(3,4)5)31-21(34)22(35)33-12-14(2)25(28,29)10-19(33)15-6-7-17(26)18(27)9-15/h6-9,11,14,19H,10,12H2,1-5H3,(H,31,34)(H,30,32,36)/t14-,19-/m1/s1
• InChIKey: FLVDDVRPFYXJSA-AUUYWEPGSA-N
• XLogP: 5.20
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (CID 164753253) is tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2C[C@@H](C)C(F)(F)C[C@@H]2c2ccc(F)c(F)c2)cnc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The InChIKey is FLVDDVRPFYXJSA-AUUYWEPGSA-N. The full InChI is InChI=1S/C25H28F4N4O4/c1-13-8-16(11-30-20(13)32-23(36)37-24(3,4)5)31-21(34)22(35)33-12-14(2)25(28,29)10-19(33)15-6-7-17(26)18(27)9-15/h6-9,11,14,19H,10,12H2,1-5H3,(H,31,34)(H,30,32,36)/t14-,19-/m1/s1.

What are the key properties of tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate has a molecular weight of 524.52 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 164753253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).