ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate

C31H36F2N5O5PS — CID 71010509

About ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate

ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate (PubChem CID 71010509) has the molecular formula C31H36F2N5O5PS and a molecular weight of 659.70 g/mol. Its IUPAC name is ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate.

Molecular Properties

• Compound Name: ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate
• PubChem CID: 71010509
• Molecular Formula: C31H36F2N5O5PS
• Molecular Weight: 659.70 g/mol
• Exact Mass: 659.21
• IUPAC Name: ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate
• SMILES: CC(c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c1ccc(F)cc1F
• InChI: InChI=1S/C31H36F2N5O5PS/c1-21(28-37-27(16-45-28)23-10-8-22(15-34)9-11-23)31(17-38-19-35-18-36-38,25-13-12-24(32)14-26(25)33)40-20-41-44(39,42-29(2,3)4)43-30(5,6)7/h8-14,16,18-19,21H,17,20H2,1-7H3/t21?,31-/m1/s1
• InChIKey: XYIRIEAMRPBUKG-KOCNETHOSA-N
• XLogP: 7.98
• TPSA: 121.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.70
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate?

The IUPAC name of ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate (CID 71010509) is ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate.

What is the SMILES notation for ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate?

The canonical SMILES for ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate is CC(c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c1ccc(F)cc1F.

What is the InChIKey of ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate?

The InChIKey is XYIRIEAMRPBUKG-KOCNETHOSA-N. The full InChI is InChI=1S/C31H36F2N5O5PS/c1-21(28-37-27(16-45-28)23-10-8-22(15-34)9-11-23)31(17-38-19-35-18-36-38,25-13-12-24(32)14-26(25)33)40-20-41-44(39,42-29(2,3)4)43-30(5,6)7/h8-14,16,18-19,21H,17,20H2,1-7H3/t21?,31-/m1/s1.

What are the key properties of ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate?

ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate has a molecular weight of 659.70 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate is sourced from PubChem (CID 71010509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).