2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C30H43FN4O2 — CID 70142394

About 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 70142394) has the molecular formula C30H43FN4O2 and a molecular weight of 510.70 g/mol. Its IUPAC name is 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 70142394
• Molecular Formula: C30H43FN4O2
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.34
• IUPAC Name: 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(C1CCCCC1)N1CC(CN2CCC(CCCc3ncc[nH]3)CC2)C(c2cccc(F)c2)C1
• InChI: InChI=1S/C30H43FN4O2/c31-26-10-5-9-24(18-26)27-21-35(29(30(36)37)23-7-2-1-3-8-23)20-25(27)19-34-16-12-22(13-17-34)6-4-11-28-32-14-15-33-28/h5,9-10,14-15,18,22-23,25,27,29H,1-4,6-8,11-13,16-17,19-21H2,(H,32,33)(H,36,37)
• InChIKey: JOZLGXGXZCPRRP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 70142394) is 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is O=C(O)C(C1CCCCC1)N1CC(CN2CCC(CCCc3ncc[nH]3)CC2)C(c2cccc(F)c2)C1.

What is the InChIKey of 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is JOZLGXGXZCPRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN4O2/c31-26-10-5-9-24(18-26)27-21-35(29(30(36)37)23-7-2-1-3-8-23)20-25(27)19-34-16-12-22(13-17-34)6-4-11-28-32-14-15-33-28/h5,9-10,14-15,18,22-23,25,27,29H,1-4,6-8,11-13,16-17,19-21H2,(H,32,33)(H,36,37).

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

2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 510.70 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 70142394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).