N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide

C33H38N6O2 — CID 66710761

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 66710761) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide
• PubChem CID: 66710761
• Molecular Formula: C33H38N6O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.31
• IUPAC Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide
• SMILES: CC(C)(c1ccccc1)N1CCN(C(=O)c2ccc(C(=O)NC3CCN(Cc4ccc(C#N)cc4)CC3)nc2)CC1
• InChI: InChI=1S/C33H38N6O2/c1-33(2,28-6-4-3-5-7-28)39-20-18-38(19-21-39)32(41)27-12-13-30(35-23-27)31(40)36-29-14-16-37(17-15-29)24-26-10-8-25(22-34)9-11-26/h3-13,23,29H,14-21,24H2,1-2H3,(H,36,40)
• InChIKey: ANTKASWXMLJFBB-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide?

The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide (CID 66710761) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide?

The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide is CC(C)(c1ccccc1)N1CCN(C(=O)c2ccc(C(=O)NC3CCN(Cc4ccc(C#N)cc4)CC3)nc2)CC1.

What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide?

The InChIKey is ANTKASWXMLJFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-33(2,28-6-4-3-5-7-28)39-20-18-38(19-21-39)32(41)27-12-13-30(35-23-27)31(40)36-29-14-16-37(17-15-29)24-26-10-8-25(22-34)9-11-26/h3-13,23,29H,14-21,24H2,1-2H3,(H,36,40).

What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide?

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 550.71 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 66710761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).