tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate

C24H31F4N3O3 — CID 144795759

About tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate

tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate (PubChem CID 144795759) has the molecular formula C24H31F4N3O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate
• PubChem CID: 144795759
• Molecular Formula: C24H31F4N3O3
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.23
• IUPAC Name: tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate
• SMILES: Cc1cc(-c2cc(C(C)(C)N(C)C(=O)OC(C)(C)C)cc(C(O)(CN)C(F)(F)F)n2)ccc1F
• InChI: InChI=1S/C24H31F4N3O3/c1-14-10-15(8-9-17(14)25)18-11-16(12-19(30-18)23(33,13-29)24(26,27)28)22(5,6)31(7)20(32)34-21(2,3)4/h8-12,33H,13,29H2,1-7H3
• InChIKey: VUMFCTFNUXTHHZ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 88.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate (CID 144795759) is tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate is Cc1cc(-c2cc(C(C)(C)N(C)C(=O)OC(C)(C)C)cc(C(O)(CN)C(F)(F)F)n2)ccc1F.

What is the InChIKey of tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate?

The InChIKey is VUMFCTFNUXTHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F4N3O3/c1-14-10-15(8-9-17(14)25)18-11-16(12-19(30-18)23(33,13-29)24(26,27)28)22(5,6)31(7)20(32)34-21(2,3)4/h8-12,33H,13,29H2,1-7H3.

What are the key properties of tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate?

tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate has a molecular weight of 485.52 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 144795759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).