tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate

C26H34ClF4N5O3 — CID 157427870

About tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate

tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate (PubChem CID 157427870) has the molecular formula C26H34ClF4N5O3 and a molecular weight of 576.04 g/mol. Its IUPAC name is tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate
• PubChem CID: 157427870
• Molecular Formula: C26H34ClF4N5O3
• Molecular Weight: 576.04 g/mol
• Exact Mass: 575.23
• IUPAC Name: tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate
• SMILES: CC(C)(C)OC(=O)[C@@H](CCCC[C@H]1CN(c2ncnc(N)c2F)CC[C@@H]1O)Nc1cc(Cl)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H34ClF4N5O3/c1-25(2,3)39-24(38)19(35-18-11-16(26(29,30)31)10-17(27)12-18)7-5-4-6-15-13-36(9-8-20(15)37)23-21(28)22(32)33-14-34-23/h10-12,14-15,19-20,35,37H,4-9,13H2,1-3H3,(H2,32,33,34)/t15-,19+,20-/m0/s1
• InChIKey: DJWZIYOZFOSVDE-BEVDRBHNSA-N
• XLogP: 5.44
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.04
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate?

The IUPAC name of tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate (CID 157427870) is tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate.

What is the SMILES notation for tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate?

The canonical SMILES for tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate is CC(C)(C)OC(=O)[C@@H](CCCC[C@H]1CN(c2ncnc(N)c2F)CC[C@@H]1O)Nc1cc(Cl)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate?

The InChIKey is DJWZIYOZFOSVDE-BEVDRBHNSA-N. The full InChI is InChI=1S/C26H34ClF4N5O3/c1-25(2,3)39-24(38)19(35-18-11-16(26(29,30)31)10-17(27)12-18)7-5-4-6-15-13-36(9-8-20(15)37)23-21(28)22(32)33-14-34-23/h10-12,14-15,19-20,35,37H,4-9,13H2,1-3H3,(H2,32,33,34)/t15-,19+,20-/m0/s1.

What are the key properties of tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate?

tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate has a molecular weight of 576.04 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate is sourced from PubChem (CID 157427870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).