2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid

C38H51FN4O2 — CID 70124910

About 2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid

2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid (PubChem CID 70124910) has the molecular formula C38H51FN4O2 and a molecular weight of 614.85 g/mol. Its IUPAC name is 2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid
• PubChem CID: 70124910
• Molecular Formula: C38H51FN4O2
• Molecular Weight: 614.85 g/mol
• Exact Mass: 614.40
• IUPAC Name: 2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid
• SMILES: CCCn1ncc(CCc2ccccc2)c1C1CCN(CC2CN(C3(CC(=O)O)CCCCC3)CC2c2cccc(F)c2)CC1
• InChI: InChI=1S/C38H51FN4O2/c1-2-20-43-37(32(25-40-43)15-14-29-10-5-3-6-11-29)30-16-21-41(22-17-30)26-33-27-42(28-35(33)31-12-9-13-34(39)23-31)38(24-36(44)45)18-7-4-8-19-38/h3,5-6,9-13,23,25,30,33,35H,2,4,7-8,14-22,24,26-28H2,1H3,(H,44,45)
• InChIKey: BRVXVSAWPDUBHC-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.85
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid?

The IUPAC name of 2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid (CID 70124910) is 2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid is CCCn1ncc(CCc2ccccc2)c1C1CCN(CC2CN(C3(CC(=O)O)CCCCC3)CC2c2cccc(F)c2)CC1.

What is the InChIKey of 2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid?

The InChIKey is BRVXVSAWPDUBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51FN4O2/c1-2-20-43-37(32(25-40-43)15-14-29-10-5-3-6-11-29)30-16-21-41(22-17-30)26-33-27-42(28-35(33)31-12-9-13-34(39)23-31)38(24-36(44)45)18-7-4-8-19-38/h3,5-6,9-13,23,25,30,33,35H,2,4,7-8,14-22,24,26-28H2,1H3,(H,44,45).

What are the key properties of 2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid?

2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid has a molecular weight of 614.85 g/mol, XLogP of 7.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 70124910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).