[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate

C27H26F3N2O5PS — CID 58725124

About [2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate

[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate (PubChem CID 58725124) has the molecular formula C27H26F3N2O5PS and a molecular weight of 578.55 g/mol. Its IUPAC name is [2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate
• PubChem CID: 58725124
• Molecular Formula: C27H26F3N2O5PS
• Molecular Weight: 578.55 g/mol
• Exact Mass: 578.13
• IUPAC Name: [2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate
• SMILES: COP(=O)(O)OCC(C)(N)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)cs1
• InChI: InChI=1S/C27H26F3N2O5PS/c1-26(31,17-37-38(33,34)35-2)25-32-23(16-39-25)21-12-13-24(22(14-21)27(28,29)30)36-15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-14,16H,15,17,31H2,1-2H3,(H,33,34)
• InChIKey: ZEELXHBQPZOIFO-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 103.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.55
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate?

The IUPAC name of [2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate (CID 58725124) is [2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate.

What is the SMILES notation for [2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate?

The canonical SMILES for [2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate is COP(=O)(O)OCC(C)(N)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)cs1.

What is the InChIKey of [2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate?

The InChIKey is ZEELXHBQPZOIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N2O5PS/c1-26(31,17-37-38(33,34)35-2)25-32-23(16-39-25)21-12-13-24(22(14-21)27(28,29)30)36-15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-14,16H,15,17,31H2,1-2H3,(H,33,34).

What are the key properties of [2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate?

[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate has a molecular weight of 578.55 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate is sourced from PubChem (CID 58725124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).