4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide

C26H35ClFN3O3S — CID 144849821

About 4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide

4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide (PubChem CID 144849821) has the molecular formula C26H35ClFN3O3S and a molecular weight of 524.10 g/mol. Its IUPAC name is 4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide
• PubChem CID: 144849821
• Molecular Formula: C26H35ClFN3O3S
• Molecular Weight: 524.10 g/mol
• Exact Mass: 523.21
• IUPAC Name: 4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide
• SMILES: CSNC(=O)c1cc(C(C)C)c(OCC2CCN(Cc3cnc(OC(C)C)c(Cl)c3)CC2)cc1F
• InChI: InChI=1S/C26H35ClFN3O3S/c1-16(2)20-11-21(25(32)30-35-5)23(28)12-24(20)33-15-18-6-8-31(9-7-18)14-19-10-22(27)26(29-13-19)34-17(3)4/h10-13,16-18H,6-9,14-15H2,1-5H3,(H,30,32)
• InChIKey: BVWQBIXGDFGDJV-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.10
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide?

The IUPAC name of 4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide (CID 144849821) is 4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide.

What is the SMILES notation for 4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide?

The canonical SMILES for 4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide is CSNC(=O)c1cc(C(C)C)c(OCC2CCN(Cc3cnc(OC(C)C)c(Cl)c3)CC2)cc1F.

What is the InChIKey of 4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide?

The InChIKey is BVWQBIXGDFGDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClFN3O3S/c1-16(2)20-11-21(25(32)30-35-5)23(28)12-24(20)33-15-18-6-8-31(9-7-18)14-19-10-22(27)26(29-13-19)34-17(3)4/h10-13,16-18H,6-9,14-15H2,1-5H3,(H,30,32).

What are the key properties of 4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide?

4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide has a molecular weight of 524.10 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanyl-5-propan-2-ylbenzamide is sourced from PubChem (CID 144849821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).