N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide

C30H37ClN4O3 — CID 124989594

About N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide (PubChem CID 124989594) has the molecular formula C30H37ClN4O3 and a molecular weight of 537.10 g/mol. Its IUPAC name is N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide
• PubChem CID: 124989594
• Molecular Formula: C30H37ClN4O3
• Molecular Weight: 537.10 g/mol
• Exact Mass: 536.26
• IUPAC Name: N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide
• SMILES: Cc1c(CCC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N(C)Cc3ccccc3)C2)cnn1C
• InChI: InChI=1S/C30H37ClN4O3/c1-23-25(19-32-34(23)3)13-14-28(36)35-16-8-15-30(21-35,22-38-27-12-7-11-26(31)17-27)18-29(37)33(2)20-24-9-5-4-6-10-24/h4-7,9-12,17,19H,8,13-16,18,20-22H2,1-3H3/t30-/m0/s1
• InChIKey: OVLIVKJIWLIUOD-PMERELPUSA-N
• XLogP: 5.05
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.10
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide (CID 124989594) is N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide is Cc1c(CCC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N(C)Cc3ccccc3)C2)cnn1C.

What is the InChIKey of N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide?

The InChIKey is OVLIVKJIWLIUOD-PMERELPUSA-N. The full InChI is InChI=1S/C30H37ClN4O3/c1-23-25(19-32-34(23)3)13-14-28(36)35-16-8-15-30(21-35,22-38-27-12-7-11-26(31)17-27)18-29(37)33(2)20-24-9-5-4-6-10-24/h4-7,9-12,17,19H,8,13-16,18,20-22H2,1-3H3/t30-/m0/s1.

What are the key properties of N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide?

N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide has a molecular weight of 537.10 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 124989594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).