3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C33H37ClN2O5 — CID 121294737

About 3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 121294737) has the molecular formula C33H37ClN2O5 and a molecular weight of 577.12 g/mol. Its IUPAC name is 3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• PubChem CID: 121294737
• Molecular Formula: C33H37ClN2O5
• Molecular Weight: 577.12 g/mol
• Exact Mass: 576.24
• IUPAC Name: 3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• SMILES: COc1ccc(C(=O)N(C)c2ccccc2Cl)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C33H37ClN2O5/c1-35(30-9-4-3-8-29(30)34)33(39)27-13-12-25(40-2)19-31(27)36-16-14-22(15-17-36)21-41-26-7-5-6-24(18-26)28(20-32(37)38)23-10-11-23/h3-9,12-13,18-19,22-23,28H,10-11,14-17,20-21H2,1-2H3,(H,37,38)
• InChIKey: HYCVUZHGWOKWIL-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.12
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The IUPAC name of 3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 121294737) is 3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for 3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The canonical SMILES for 3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(C(=O)N(C)c2ccccc2Cl)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.

What is the InChIKey of 3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The InChIKey is HYCVUZHGWOKWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN2O5/c1-35(30-9-4-3-8-29(30)34)33(39)27-13-12-25(40-2)19-31(27)36-16-14-22(15-17-36)21-41-26-7-5-6-24(18-26)28(20-32(37)38)23-10-11-23/h3-9,12-13,18-19,22-23,28H,10-11,14-17,20-21H2,1-2H3,(H,37,38).

What are the key properties of 3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 577.12 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 121294737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).