4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide

C21H21ClF4N4O2S — CID 145319301

About 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide

4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide (PubChem CID 145319301) has the molecular formula C21H21ClF4N4O2S and a molecular weight of 504.94 g/mol. Its IUPAC name is 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide.

Molecular Properties

• Compound Name: 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide
• PubChem CID: 145319301
• Molecular Formula: C21H21ClF4N4O2S
• Molecular Weight: 504.94 g/mol
• Exact Mass: 504.10
• IUPAC Name: 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide
• SMILES: [H]/N=C(\C)c1cc(C(=O)NSC)c(F)cc1NC1CN(Cc2cc(Cl)cc(OC(F)(F)F)c2)C1
• InChI: InChI=1S/C21H21ClF4N4O2S/c1-11(27)16-6-17(20(31)29-33-2)18(23)7-19(16)28-14-9-30(10-14)8-12-3-13(22)5-15(4-12)32-21(24,25)26/h3-7,14,27-28H,8-10H2,1-2H3,(H,29,31)/b27-11+
• InChIKey: BPNNBVBRHNRXIZ-LUOAPIJWSA-N
• XLogP: 5.07
• TPSA: 77.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.94
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide?

The IUPAC name of 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide (CID 145319301) is 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide.

What is the SMILES notation for 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide?

The canonical SMILES for 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide is [H]/N=C(\C)c1cc(C(=O)NSC)c(F)cc1NC1CN(Cc2cc(Cl)cc(OC(F)(F)F)c2)C1.

What is the InChIKey of 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide?

The InChIKey is BPNNBVBRHNRXIZ-LUOAPIJWSA-N. The full InChI is InChI=1S/C21H21ClF4N4O2S/c1-11(27)16-6-17(20(31)29-33-2)18(23)7-19(16)28-14-9-30(10-14)8-12-3-13(22)5-15(4-12)32-21(24,25)26/h3-7,14,27-28H,8-10H2,1-2H3,(H,29,31)/b27-11+.

What are the key properties of 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide?

4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide has a molecular weight of 504.94 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide is sourced from PubChem (CID 145319301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).