1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione

C22H23F5N3O4PS — CID 154549729

About 1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione

1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione (PubChem CID 154549729) has the molecular formula C22H23F5N3O4PS and a molecular weight of 551.47 g/mol. Its IUPAC name is 1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione.

Molecular Properties

• Compound Name: 1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione
• PubChem CID: 154549729
• Molecular Formula: C22H23F5N3O4PS
• Molecular Weight: 551.47 g/mol
• Exact Mass: 551.11
• IUPAC Name: 1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione
• SMILES: CC(=O)C(=O)Cc1ccc(OC(C)C(F)(F)P)c(C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)c1
• InChI: InChI=1S/C22H23F5N3O4PS/c1-12(31)16(32)10-14-3-4-17(34-13(2)22(26,27)35)15(9-14)19(33)29-5-7-30(8-6-29)20-28-18(11-36-20)21(23,24)25/h3-4,9,11,13H,5-8,10,35H2,1-2H3
• InChIKey: VPHCHIXRTPRXGN-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione?

The IUPAC name of 1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione (CID 154549729) is 1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione.

What is the SMILES notation for 1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione?

The canonical SMILES for 1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione is CC(=O)C(=O)Cc1ccc(OC(C)C(F)(F)P)c(C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)c1.

What is the InChIKey of 1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione?

The InChIKey is VPHCHIXRTPRXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N3O4PS/c1-12(31)16(32)10-14-3-4-17(34-13(2)22(26,27)35)15(9-14)19(33)29-5-7-30(8-6-29)20-28-18(11-36-20)21(23,24)25/h3-4,9,11,13H,5-8,10,35H2,1-2H3.

What are the key properties of 1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione?

1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione has a molecular weight of 551.47 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)oxy-3-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]phenyl]butane-2,3-dione is sourced from PubChem (CID 154549729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).