1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one

C22H14ClF8N3O2S — CID 90646372

About 1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one

1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one (PubChem CID 90646372) has the molecular formula C22H14ClF8N3O2S and a molecular weight of 571.88 g/mol. Its IUPAC name is 1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one
• PubChem CID: 90646372
• Molecular Formula: C22H14ClF8N3O2S
• Molecular Weight: 571.88 g/mol
• Exact Mass: 571.04
• IUPAC Name: 1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one
• SMILES: O=C(CC(F)F)N1CCN1C(=O)c1ccc(C2=NSC(c3cc(F)c(Cl)c(F)c3)(C(F)(F)F)C2)cc1F
• InChI: InChI=1S/C22H14ClF8N3O2S/c23-19-14(25)6-11(7-15(19)26)21(22(29,30)31)9-16(32-37-21)10-1-2-12(13(24)5-10)20(36)34-4-3-33(34)18(35)8-17(27)28/h1-2,5-7,17H,3-4,8-9H2
• InChIKey: FXQBJQVNQOXBAC-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 52.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.88
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one?

The IUPAC name of 1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one (CID 90646372) is 1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one.

What is the SMILES notation for 1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one?

The canonical SMILES for 1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one is O=C(CC(F)F)N1CCN1C(=O)c1ccc(C2=NSC(c3cc(F)c(Cl)c(F)c3)(C(F)(F)F)C2)cc1F.

What is the InChIKey of 1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one?

The InChIKey is FXQBJQVNQOXBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF8N3O2S/c23-19-14(25)6-11(7-15(19)26)21(22(29,30)31)9-16(32-37-21)10-1-2-12(13(24)5-10)20(36)34-4-3-33(34)18(35)8-17(27)28/h1-2,5-7,17H,3-4,8-9H2.

What are the key properties of 1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one?

1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one has a molecular weight of 571.88 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[5-(4-chloro-3,5-difluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-fluorobenzoyl]diazetidin-1-yl]-3,3-difluoropropan-1-one is sourced from PubChem (CID 90646372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).