5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

C25H28Cl2F2N2O4S — CID 118110865

About 5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110865) has the molecular formula C25H28Cl2F2N2O4S and a molecular weight of 561.48 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
• PubChem CID: 118110865
• Molecular Formula: C25H28Cl2F2N2O4S
• Molecular Weight: 561.48 g/mol
• Exact Mass: 560.11
• IUPAC Name: 5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
• SMILES: CC(c1cc(Cl)cc(Cl)c1F)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
• InChI: InChI=1S/C25H28Cl2F2N2O4S/c1-14(18-9-17(26)10-21(27)24(18)29)31-7-5-15(6-8-31)13-35-23-12-22(28)20(11-19(23)16-3-4-16)25(32)30-36(2,33)34/h9-12,14-16H,3-8,13H2,1-2H3,(H,30,32)
• InChIKey: ZYWBKPBGYHQNDP-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

The IUPAC name of 5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (CID 118110865) is 5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

What is the SMILES notation for 5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

The canonical SMILES for 5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is CC(c1cc(Cl)cc(Cl)c1F)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1.

What is the InChIKey of 5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

The InChIKey is ZYWBKPBGYHQNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2F2N2O4S/c1-14(18-9-17(26)10-21(27)24(18)29)31-7-5-15(6-8-31)13-35-23-12-22(28)20(11-19(23)16-3-4-16)25(32)30-36(2,33)34/h9-12,14-16H,3-8,13H2,1-2H3,(H,30,32).

What are the key properties of 5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 561.48 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).