[4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol

C25H32Cl2F3N3O3S — CID 134548567

About [4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol

[4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol (PubChem CID 134548567) has the molecular formula C25H32Cl2F3N3O3S and a molecular weight of 582.52 g/mol. Its IUPAC name is [4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol.

Molecular Properties

• Compound Name: [4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol
• PubChem CID: 134548567
• Molecular Formula: C25H32Cl2F3N3O3S
• Molecular Weight: 582.52 g/mol
• Exact Mass: 581.15
• IUPAC Name: [4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1CNC(O)c1cc(Cl)c(CN2CCC[C@H](CCN)C2)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H32Cl2F3N3O3S/c1-2-37(35,36)23-6-5-19(26)10-18(23)13-32-24(34)17-11-21(25(28,29)30)20(22(27)12-17)15-33-9-3-4-16(14-33)7-8-31/h5-6,10-12,16,24,32,34H,2-4,7-9,13-15,31H2,1H3/t16-,24?/m1/s1
• InChIKey: YJQIXHOBIMYJRR-YAOANENCSA-N
• XLogP: 5.15
• TPSA: 95.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol?

The IUPAC name of [4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol (CID 134548567) is [4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol.

What is the SMILES notation for [4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol?

The canonical SMILES for [4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol is CCS(=O)(=O)c1ccc(Cl)cc1CNC(O)c1cc(Cl)c(CN2CCC[C@H](CCN)C2)c(C(F)(F)F)c1.

What is the InChIKey of [4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol?

The InChIKey is YJQIXHOBIMYJRR-YAOANENCSA-N. The full InChI is InChI=1S/C25H32Cl2F3N3O3S/c1-2-37(35,36)23-6-5-19(26)10-18(23)13-32-24(34)17-11-21(25(28,29)30)20(22(27)12-17)15-33-9-3-4-16(14-33)7-8-31/h5-6,10-12,16,24,32,34H,2-4,7-9,13-15,31H2,1H3/t16-,24?/m1/s1.

What are the key properties of [4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol?

[4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol has a molecular weight of 582.52 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol is sourced from PubChem (CID 134548567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).