tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane

C25H37F4N3O4 — CID 144795751

About tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane

tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane (PubChem CID 144795751) has the molecular formula C25H37F4N3O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane
• PubChem CID: 144795751
• Molecular Formula: C25H37F4N3O4
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.27
• IUPAC Name: tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane
• SMILES: CC.CC.CC(C)(C)OC(=O)NCCOc1ccc(C(O)(CN)C(F)(F)F)nc1-c1ccc(F)cc1
• InChI: InChI=1S/C21H25F4N3O4.2C2H6/c1-19(2,3)32-18(29)27-10-11-31-15-8-9-16(20(30,12-26)21(23,24)25)28-17(15)13-4-6-14(22)7-5-13;2*1-2/h4-9,30H,10-12,26H2,1-3H3,(H,27,29);2*1-2H3
• InChIKey: VPNFQJWSWYEOBX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane?

The IUPAC name of tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane (CID 144795751) is tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane is CC.CC.CC(C)(C)OC(=O)NCCOc1ccc(C(O)(CN)C(F)(F)F)nc1-c1ccc(F)cc1.

What is the InChIKey of tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane?

The InChIKey is VPNFQJWSWYEOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O4.2C2H6/c1-19(2,3)32-18(29)27-10-11-31-15-8-9-16(20(30,12-26)21(23,24)25)28-17(15)13-4-6-14(22)7-5-13;2*1-2/h4-9,30H,10-12,26H2,1-3H3,(H,27,29);2*1-2H3.

What are the key properties of tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane?

tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane has a molecular weight of 519.58 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(4-fluorophenyl)-3-pyridinyl]oxy]ethyl]carbamate;ethane is sourced from PubChem (CID 144795751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).