1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine

C28H31F4N5O3S — CID 174556997

About 1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine

1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine (PubChem CID 174556997) has the molecular formula C28H31F4N5O3S and a molecular weight of 593.65 g/mol. Its IUPAC name is 1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

• Compound Name: 1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine
• PubChem CID: 174556997
• Molecular Formula: C28H31F4N5O3S
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.21
• IUPAC Name: 1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine
• SMILES: Cc1ccc(N2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(N(C)S(=O)O)c(F)c3)CC2)cc1
• InChI: InChI=1S/C28H31F4N5O3S/c1-18-4-8-22(9-5-18)36-12-14-37(15-13-36)26-21(7-11-25(34-26)28(30,31)32)17-33-27(38)19(2)20-6-10-24(23(29)16-20)35(3)41(39)40/h4-11,16,19H,12-15,17H2,1-3H3,(H,33,38)(H,39,40)
• InChIKey: DXNBCOROVRXPRG-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine?

The IUPAC name of 1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine (CID 174556997) is 1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine.

What is the SMILES notation for 1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine?

The canonical SMILES for 1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine is Cc1ccc(N2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(N(C)S(=O)O)c(F)c3)CC2)cc1.

What is the InChIKey of 1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine?

The InChIKey is DXNBCOROVRXPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O3S/c1-18-4-8-22(9-5-18)36-12-14-37(15-13-36)26-21(7-11-25(34-26)28(30,31)32)17-33-27(38)19(2)20-6-10-24(23(29)16-20)35(3)41(39)40/h4-11,16,19H,12-15,17H2,1-3H3,(H,33,38)(H,39,40).

What are the key properties of 1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine?

1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine has a molecular weight of 593.65 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 174556997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).