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

C27H31F5N2O6S — CID 118110544

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

5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 118110544) has the molecular formula C27H31F5N2O6S and a molecular weight of 606.61 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 118110544
• Molecular Formula: C27H31F5N2O6S
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.18
• IUPAC Name: 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: COCC1(c2ccc(F)cc2)CCN(Cc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30F2N2O4S.C2HF3O2/c1-33-16-25(19-5-7-20(26)8-6-19)9-11-29(12-10-25)15-18-13-23(27)22(14-21(18)17-3-4-17)24(30)28-34(2,31)32;3-2(4,5)1(6)7/h5-8,13-14,17H,3-4,9-12,15-16H2,1-2H3,(H,28,30);(H,6,7)
• InChIKey: YVPARYZEVMKPON-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid (CID 118110544) is 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid is COCC1(c2ccc(F)cc2)CCN(Cc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is YVPARYZEVMKPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O4S.C2HF3O2/c1-33-16-25(19-5-7-20(26)8-6-19)9-11-29(12-10-25)15-18-13-23(27)22(14-21(18)17-3-4-17)24(30)28-34(2,31)32;3-2(4,5)1(6)7/h5-8,13-14,17H,3-4,9-12,15-16H2,1-2H3,(H,28,30);(H,6,7).

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

5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 606.61 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118110544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).