2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid

C41H58N4O3 — CID 20664316

About 2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid

2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 20664316) has the molecular formula C41H58N4O3 and a molecular weight of 654.94 g/mol. Its IUPAC name is 2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
• PubChem CID: 20664316
• Molecular Formula: C41H58N4O3
• Molecular Weight: 654.94 g/mol
• Exact Mass: 654.45
• IUPAC Name: 2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
• SMILES: CCCCOc1ccc(Cc2cc(C3CCN(CC4CN(C(C(=O)O)C5CCCCC5)CC4c4cccc(C)c4)CC3)n(CC)n2)cc1
• InChI: InChI=1S/C41H58N4O3/c1-4-6-23-48-37-17-15-31(16-18-37)25-36-26-39(45(5-2)42-36)32-19-21-43(22-20-32)27-35-28-44(29-38(35)34-14-10-11-30(3)24-34)40(41(46)47)33-12-8-7-9-13-33/h10-11,14-18,24,26,32-33,35,38,40H,4-9,12-13,19-23,25,27-29H2,1-3H3,(H,46,47)
• InChIKey: PMCQUNQGCLNLET-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.94
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?

The IUPAC name of 2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 20664316) is 2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.

What is the SMILES notation for 2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?

The canonical SMILES for 2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is CCCCOc1ccc(Cc2cc(C3CCN(CC4CN(C(C(=O)O)C5CCCCC5)CC4c4cccc(C)c4)CC3)n(CC)n2)cc1.

What is the InChIKey of 2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?

The InChIKey is PMCQUNQGCLNLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N4O3/c1-4-6-23-48-37-17-15-31(16-18-37)25-36-26-39(45(5-2)42-36)32-19-21-43(22-20-32)27-35-28-44(29-38(35)34-14-10-11-30(3)24-34)40(41(46)47)33-12-8-7-9-13-33/h10-11,14-18,24,26,32-33,35,38,40H,4-9,12-13,19-23,25,27-29H2,1-3H3,(H,46,47).

What are the key properties of 2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?

2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 654.94 g/mol, XLogP of 7.91, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 20664316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).