5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide

C25H28F5N3O3S — CID 144850376

About 5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide

5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide (PubChem CID 144850376) has the molecular formula C25H28F5N3O3S and a molecular weight of 545.57 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide
• PubChem CID: 144850376
• Molecular Formula: C25H28F5N3O3S
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.18
• IUPAC Name: 5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide
• SMILES: CSN(O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(F)c(C(F)(F)F)c3)CC2)cc1F
• InChI: InChI=1S/C25H28F5N3O3S/c1-37-33(35)31-24(34)19-11-18(17-3-4-17)23(12-22(19)27)36-14-15-6-8-32(9-7-15)13-16-2-5-21(26)20(10-16)25(28,29)30/h2,5,10-12,15,17,35H,3-4,6-9,13-14H2,1H3,(H,31,34)
• InChIKey: VZTDZSZLDRRGNG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide?

The IUPAC name of 5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide (CID 144850376) is 5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide.

What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide?

The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide is CSN(O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(F)c(C(F)(F)F)c3)CC2)cc1F.

What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide?

The InChIKey is VZTDZSZLDRRGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N3O3S/c1-37-33(35)31-24(34)19-11-18(17-3-4-17)23(12-22(19)27)36-14-15-6-8-32(9-7-15)13-16-2-5-21(26)20(10-16)25(28,29)30/h2,5,10-12,15,17,35H,3-4,6-9,13-14H2,1H3,(H,31,34).

What are the key properties of 5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide?

5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide has a molecular weight of 545.57 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide is sourced from PubChem (CID 144850376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).