2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide

C20H22Cl3F3N4O3S — CID 19326096

About 2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide

2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19326096) has the molecular formula C20H22Cl3F3N4O3S and a molecular weight of 561.84 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 19326096
• Molecular Formula: C20H22Cl3F3N4O3S
• Molecular Weight: 561.84 g/mol
• Exact Mass: 560.04
• IUPAC Name: 2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
• InChI: InChI=1S/C20H22Cl3F3N4O3S/c1-12-17(23)18(20(24,25)26)28-30(12)9-5-6-27-19(31)13-10-16(15(22)11-14(13)21)34(32,33)29-7-3-2-4-8-29/h10-11H,2-9H2,1H3,(H,27,31)
• InChIKey: PNLYPFJQTYITNY-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.84
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of 2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide (CID 19326096) is 2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide.

What is the SMILES notation for 2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide?

The canonical SMILES for 2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide?

The InChIKey is PNLYPFJQTYITNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3F3N4O3S/c1-12-17(23)18(20(24,25)26)28-30(12)9-5-6-27-19(31)13-10-16(15(22)11-14(13)21)34(32,33)29-7-3-2-4-8-29/h10-11H,2-9H2,1H3,(H,27,31).

What are the key properties of 2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide?

2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 561.84 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19326096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).