2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C35H48N6O2 — CID 18342595

About 2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 18342595) has the molecular formula C35H48N6O2 and a molecular weight of 584.81 g/mol. Its IUPAC name is 2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 18342595
• Molecular Formula: C35H48N6O2
• Molecular Weight: 584.81 g/mol
• Exact Mass: 584.38
• IUPAC Name: 2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: Cc1nc(N(CCc2ccccc2)C2CCN(CC3CN(C(C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n[nH]1
• InChI: InChI=1S/C35H48N6O2/c1-26-36-35(38-37-26)41(22-17-27-11-5-2-6-12-27)31-18-20-39(21-19-31)23-30-24-40(25-32(30)28-13-7-3-8-14-28)33(34(42)43)29-15-9-4-10-16-29/h2-3,5-8,11-14,29-33H,4,9-10,15-25H2,1H3,(H,42,43)(H,36,37,38)
• InChIKey: BSNSHYAPXTWIML-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 88.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.81
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 18342595) is 2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is Cc1nc(N(CCc2ccccc2)C2CCN(CC3CN(C(C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n[nH]1.

What is the InChIKey of 2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The InChIKey is BSNSHYAPXTWIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O2/c1-26-36-35(38-37-26)41(22-17-27-11-5-2-6-12-27)31-18-20-39(21-19-31)23-30-24-40(25-32(30)28-13-7-3-8-14-28)33(34(42)43)29-15-9-4-10-16-29/h2-3,5-8,11-14,29-33H,4,9-10,15-25H2,1H3,(H,42,43)(H,36,37,38).

What are the key properties of 2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 584.81 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 18342595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).