5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide

C25H31FN2O5S — CID 118359652

About 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide

5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide (PubChem CID 118359652) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide
• PubChem CID: 118359652
• Molecular Formula: C25H31FN2O5S
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.19
• IUPAC Name: 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide
• SMILES: COc1cc(C)ccc1CN1CCC[C@@H](Oc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)C1
• InChI: InChI=1S/C25H31FN2O5S/c1-16-6-7-18(23(11-16)32-2)14-28-10-4-5-19(15-28)33-24-13-22(26)21(12-20(24)17-8-9-17)25(29)27-34(3,30)31/h6-7,11-13,17,19H,4-5,8-10,14-15H2,1-3H3,(H,27,29)/t19-/m1/s1
• InChIKey: KGWFCHKBPQFNEN-LJQANCHMSA-N
• XLogP: 3.75
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide?

The IUPAC name of 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide (CID 118359652) is 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide.

What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide?

The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide is COc1cc(C)ccc1CN1CCC[C@@H](Oc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)C1.

What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide?

The InChIKey is KGWFCHKBPQFNEN-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-16-6-7-18(23(11-16)32-2)14-28-10-4-5-19(15-28)33-24-13-22(26)21(12-20(24)17-8-9-17)25(29)27-34(3,30)31/h6-7,11-13,17,19H,4-5,8-10,14-15H2,1-3H3,(H,27,29)/t19-/m1/s1.

What are the key properties of 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide?

5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide has a molecular weight of 490.60 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide is sourced from PubChem (CID 118359652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).