2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide

C20H25ClN4O3 — CID 110079971

About 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide

2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide (PubChem CID 110079971) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide
• PubChem CID: 110079971
• Molecular Formula: C20H25ClN4O3
• Molecular Weight: 404.90 g/mol
• Exact Mass: 404.16
• IUPAC Name: 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide
• SMILES: Cc1ccnn1CCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(N)=O)C1
• InChI: InChI=1S/C20H25ClN4O3/c1-14-6-9-23-25(14)11-8-20(27)24-10-7-18(15(13-24)12-19(22)26)28-17-4-2-16(21)3-5-17/h2-6,9,15,18H,7-8,10-13H2,1H3,(H2,22,26)/t15-,18-/m0/s1
• InChIKey: YLBCVHRURVHTMJ-YJBOKZPZSA-N
• XLogP: 2.41
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.90
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide?

The IUPAC name of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide (CID 110079971) is 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide.

What is the SMILES notation for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide?

The canonical SMILES for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide is Cc1ccnn1CCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(N)=O)C1.

What is the InChIKey of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide?

The InChIKey is YLBCVHRURVHTMJ-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-14-6-9-23-25(14)11-8-20(27)24-10-7-18(15(13-24)12-19(22)26)28-17-4-2-16(21)3-5-17/h2-6,9,15,18H,7-8,10-13H2,1H3,(H2,22,26)/t15-,18-/m0/s1.

What are the key properties of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide?

2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide has a molecular weight of 404.90 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 110079971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).