N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide

C31H35FN4O5S — CID 66710372

About N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 66710372) has the molecular formula C31H35FN4O5S and a molecular weight of 594.71 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
• PubChem CID: 66710372
• Molecular Formula: C31H35FN4O5S
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.23
• IUPAC Name: N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
• SMILES: CS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1
• InChI: InChI=1S/C31H35FN4O5S/c1-42(39,40)28-9-7-26(8-10-28)41-27-14-18-36(19-15-27)31(38)23-4-11-29(33-20-23)30(37)34-25-12-16-35(17-13-25)21-22-2-5-24(32)6-3-22/h2-11,20,25,27H,12-19,21H2,1H3,(H,34,37)
• InChIKey: OSDWJNCUKUCBNN-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?

The IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide (CID 66710372) is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?

The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide is CS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1.

What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?

The InChIKey is OSDWJNCUKUCBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O5S/c1-42(39,40)28-9-7-26(8-10-28)41-27-14-18-36(19-15-27)31(38)23-4-11-29(33-20-23)30(37)34-25-12-16-35(17-13-25)21-22-2-5-24(32)6-3-22/h2-11,20,25,27H,12-19,21H2,1H3,(H,34,37).

What are the key properties of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?

N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 594.71 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 66710372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).