[1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C35H35F4N5O3S — CID 174612681

About [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 174612681) has the molecular formula C35H35F4N5O3S and a molecular weight of 681.76 g/mol. Its IUPAC name is [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
• PubChem CID: 174612681
• Molecular Formula: C35H35F4N5O3S
• Molecular Weight: 681.76 g/mol
• Exact Mass: 681.24
• IUPAC Name: [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
• SMILES: C=CC(c1cccc2ccccc12)S(=O)(=O)N1CCN(c2ccc(F)cc2C)C(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)C1
• InChI: InChI=1S/C35H35F4N5O3S/c1-3-32(28-11-6-9-25-8-4-5-10-27(25)28)48(46,47)43-20-21-44(30-14-13-26(36)22-24(30)2)31(23-43)34(45)42-18-16-41(17-19-42)33-29(35(37,38)39)12-7-15-40-33/h3-15,22,31-32H,1,16-21,23H2,2H3
• InChIKey: SFUSEGYIAXTKMJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 77.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.76
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?

The IUPAC name of [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 174612681) is [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is C=CC(c1cccc2ccccc12)S(=O)(=O)N1CCN(c2ccc(F)cc2C)C(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)C1.

What is the InChIKey of [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?

The InChIKey is SFUSEGYIAXTKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N5O3S/c1-3-32(28-11-6-9-25-8-4-5-10-27(25)28)48(46,47)43-20-21-44(30-14-13-26(36)22-24(30)2)31(23-43)34(45)42-18-16-41(17-19-42)33-29(35(37,38)39)12-7-15-40-33/h3-15,22,31-32H,1,16-21,23H2,2H3.

What are the key properties of [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?

[1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 681.76 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 174612681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).