5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid

C26H27Cl2F5N2O6S — CID 118110846

About 5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid

5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 118110846) has the molecular formula C26H27Cl2F5N2O6S and a molecular weight of 661.47 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 118110846
• Molecular Formula: C26H27Cl2F5N2O6S
• Molecular Weight: 661.47 g/mol
• Exact Mass: 660.09
• IUPAC Name: 5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)c(Cl)cc3Cl)CC2)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26Cl2F2N2O4S.C2HF3O2/c1-35(32,33)29-24(31)18-9-17(15-2-3-15)23(11-21(18)27)34-13-14-4-6-30(7-5-14)12-16-8-22(28)20(26)10-19(16)25;3-2(4,5)1(6)7/h8-11,14-15H,2-7,12-13H2,1H3,(H,29,31);(H,6,7)
• InChIKey: LRIPZCCCURGLJZ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.47
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid (CID 118110846) is 5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)c(Cl)cc3Cl)CC2)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is LRIPZCCCURGLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F2N2O4S.C2HF3O2/c1-35(32,33)29-24(31)18-9-17(15-2-3-15)23(11-21(18)27)34-13-14-4-6-30(7-5-14)12-16-8-22(28)20(26)10-19(16)25;3-2(4,5)1(6)7/h8-11,14-15H,2-7,12-13H2,1H3,(H,29,31);(H,6,7).

What are the key properties of 5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid?

5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 661.47 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118110846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).