[[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium

C25H31Cl2F2N4O2S+ — CID 169251950

About [[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium

[[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium (PubChem CID 169251950) has the molecular formula C25H31Cl2F2N4O2S+ and a molecular weight of 560.52 g/mol. Its IUPAC name is [[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium.

Molecular Properties

• Compound Name: [[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium
• PubChem CID: 169251950
• Molecular Formula: C25H31Cl2F2N4O2S+
• Molecular Weight: 560.52 g/mol
• Exact Mass: 559.15
• IUPAC Name: [[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium
• SMILES: CC(C)(c1ccc(CN2CC(N[N+](C)(O)S)CC(F)(F)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C25H31Cl2F2N4O2S/c1-24(2,20-10-18(13-30)23(22(27)11-20)35-9-8-26)19-6-4-17(5-7-19)14-32-15-21(31-33(3,34)36)12-25(28,29)16-32/h4-7,10-11,21,31,34,36H,8-9,12,14-16H2,1-3H3/q+1
• InChIKey: MVPOVJPRFBBQKM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 68.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium?

The IUPAC name of [[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium (CID 169251950) is [[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium.

What is the SMILES notation for [[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium?

The canonical SMILES for [[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium is CC(C)(c1ccc(CN2CC(N[N+](C)(O)S)CC(F)(F)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of [[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium?

The InChIKey is MVPOVJPRFBBQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2F2N4O2S/c1-24(2,20-10-18(13-30)23(22(27)11-20)35-9-8-26)19-6-4-17(5-7-19)14-32-15-21(31-33(3,34)36)12-25(28,29)16-32/h4-7,10-11,21,31,34,36H,8-9,12,14-16H2,1-3H3/q+1.

What are the key properties of [[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium?

[[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium has a molecular weight of 560.52 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]amino]-hydroxy-methyl-sulfanylazanium is sourced from PubChem (CID 169251950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).