4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C23H28ClF3N2O2S — CID 145366699

About 4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 145366699) has the molecular formula C23H28ClF3N2O2S and a molecular weight of 489.00 g/mol. Its IUPAC name is 4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 145366699
• Molecular Formula: C23H28ClF3N2O2S
• Molecular Weight: 489.00 g/mol
• Exact Mass: 488.15
• IUPAC Name: 4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: CNCC(C)CC(CCCO)CSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C23H28ClF3N2O2S/c1-14(12-28-2)8-15(4-3-7-30)13-32-21-9-16(5-6-18(21)24)23(31)29-17-10-19(25)22(27)20(26)11-17/h5-6,9-11,14-15,28,30H,3-4,7-8,12-13H2,1-2H3,(H,29,31)
• InChIKey: CQCYNZFPNVDYHQ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.00
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 145366699) is 4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is CNCC(C)CC(CCCO)CSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

What is the InChIKey of 4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is CQCYNZFPNVDYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N2O2S/c1-14(12-28-2)8-15(4-3-7-30)13-32-21-9-16(5-6-18(21)24)23(31)29-17-10-19(25)22(27)20(26)11-17/h5-6,9-11,14-15,28,30H,3-4,7-8,12-13H2,1-2H3,(H,29,31).

What are the key properties of 4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 489.00 g/mol, XLogP of 5.74, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 145366699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).