4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide

C25H26ClF5N4OS — CID 145319296

About 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide

4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide (PubChem CID 145319296) has the molecular formula C25H26ClF5N4OS and a molecular weight of 561.02 g/mol. Its IUPAC name is 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide
• PubChem CID: 145319296
• Molecular Formula: C25H26ClF5N4OS
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.14
• IUPAC Name: 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide
• SMILES: [H]/N=C(\C)c1cc(C(=O)NSC2CC2)c(F)cc1NC1CCN(Cc2cc(C(F)(F)F)cc(Cl)c2F)CC1
• InChI: InChI=1S/C25H26ClF5N4OS/c1-13(32)18-10-19(24(36)34-37-17-2-3-17)21(27)11-22(18)33-16-4-6-35(7-5-16)12-14-8-15(25(29,30)31)9-20(26)23(14)28/h8-11,16-17,32-33H,2-7,12H2,1H3,(H,34,36)/b32-13+
• InChIKey: SDRLJIZVJAEKHO-JJKQSNDFSA-N
• XLogP: 6.64
• TPSA: 68.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide?

The IUPAC name of 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide (CID 145319296) is 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide.

What is the SMILES notation for 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide?

The canonical SMILES for 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide is [H]/N=C(\C)c1cc(C(=O)NSC2CC2)c(F)cc1NC1CCN(Cc2cc(C(F)(F)F)cc(Cl)c2F)CC1.

What is the InChIKey of 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide?

The InChIKey is SDRLJIZVJAEKHO-JJKQSNDFSA-N. The full InChI is InChI=1S/C25H26ClF5N4OS/c1-13(32)18-10-19(24(36)34-37-17-2-3-17)21(27)11-22(18)33-16-4-6-35(7-5-16)12-14-8-15(25(29,30)31)9-20(26)23(14)28/h8-11,16-17,32-33H,2-7,12H2,1H3,(H,34,36)/b32-13+.

What are the key properties of 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide?

4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide has a molecular weight of 561.02 g/mol, XLogP of 6.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide is sourced from PubChem (CID 145319296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).