4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide

C25H30ClF2N3O3S — CID 145194270

About 4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide

4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide (PubChem CID 145194270) has the molecular formula C25H30ClF2N3O3S and a molecular weight of 526.05 g/mol. Its IUPAC name is 4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide.

Molecular Properties

• Compound Name: 4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide
• PubChem CID: 145194270
• Molecular Formula: C25H30ClF2N3O3S
• Molecular Weight: 526.05 g/mol
• Exact Mass: 525.17
• IUPAC Name: 4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide
• SMILES: CSN(O)NC(=O)c1cc(C2CC2)c(OCC2(F)CCN(Cc3ccc(C)cc3Cl)CC2)cc1F
• InChI: InChI=1S/C25H30ClF2N3O3S/c1-16-3-4-18(21(26)11-16)14-30-9-7-25(28,8-10-30)15-34-23-13-22(27)20(12-19(23)17-5-6-17)24(32)29-31(33)35-2/h3-4,11-13,17,33H,5-10,14-15H2,1-2H3,(H,29,32)
• InChIKey: NBCYEPCZINXXGR-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.05
LogP ≤ 5	5.66
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 4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide?

The IUPAC name of 4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide (CID 145194270) is 4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide.

What is the SMILES notation for 4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide?

The canonical SMILES for 4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide is CSN(O)NC(=O)c1cc(C2CC2)c(OCC2(F)CCN(Cc3ccc(C)cc3Cl)CC2)cc1F.

What is the InChIKey of 4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide?

The InChIKey is NBCYEPCZINXXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N3O3S/c1-16-3-4-18(21(26)11-16)14-30-9-7-25(28,8-10-30)15-34-23-13-22(27)20(12-19(23)17-5-6-17)24(32)29-31(33)35-2/h3-4,11-13,17,33H,5-10,14-15H2,1-2H3,(H,29,32).

What are the key properties of 4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide?

4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide has a molecular weight of 526.05 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide is sourced from PubChem (CID 145194270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).