tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate

C25H28F4N4O4 — CID 164751850

About tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 164751850) has the molecular formula C25H28F4N4O4 and a molecular weight of 524.52 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate
• PubChem CID: 164751850
• Molecular Formula: C25H28F4N4O4
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.20
• IUPAC Name: tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate
• SMILES: C[C@@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c2)C1
• InChI: InChI=1S/C25H28F4N4O4/c1-14-5-10-19(15-6-8-16(26)9-7-15)33(13-14)22(35)21(34)31-17-11-18(25(27,28)29)20(30-12-17)32-23(36)37-24(2,3)4/h6-9,11-12,14,19H,5,10,13H2,1-4H3,(H,31,34)(H,30,32,36)/t14-,19+/m1/s1
• InChIKey: ZXBYTWSPUVMVBK-KUHUBIRLSA-N
• XLogP: 5.52
• 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	5.52
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-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate (CID 164751850) is tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate is C[C@@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c2)C1.

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

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

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

tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 524.52 g/mol, XLogP of 5.52, 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-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 164751850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).