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

C27H31FN4O4S — CID 118120241

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

5-cyclopropyl-2-fluoro-4-[(3R)-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide (PubChem CID 118120241) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide
• PubChem CID: 118120241
• Molecular Formula: C27H31FN4O4S
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.21
• IUPAC Name: 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide
• SMILES: Cn1nc(-c2ccccc2)cc1CN1CCC[C@@H](Oc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)C1
• InChI: InChI=1S/C27H31FN4O4S/c1-31-20(13-25(29-31)19-7-4-3-5-8-19)16-32-12-6-9-21(17-32)36-26-15-24(28)23(14-22(26)18-10-11-18)27(33)30-37(2,34)35/h3-5,7-8,13-15,18,21H,6,9-12,16-17H2,1-2H3,(H,30,33)/t21-/m1/s1
• InChIKey: GKGODLQTZJTYQH-OAQYLSRUSA-N
• XLogP: 3.84
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide (CID 118120241) is 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide.

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

The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide is Cn1nc(-c2ccccc2)cc1CN1CCC[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-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide?

The InChIKey is GKGODLQTZJTYQH-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31FN4O4S/c1-31-20(13-25(29-31)19-7-4-3-5-8-19)16-32-12-6-9-21(17-32)36-26-15-24(28)23(14-22(26)18-10-11-18)27(33)30-37(2,34)35/h3-5,7-8,13-15,18,21H,6,9-12,16-17H2,1-2H3,(H,30,33)/t21-/m1/s1.

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

5-cyclopropyl-2-fluoro-4-[(3R)-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide has a molecular weight of 526.63 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-fluoro-4-[(3R)-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide is sourced from PubChem (CID 118120241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).