3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C38H47ClN2O4 — CID 121294522

About 3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 121294522) has the molecular formula C38H47ClN2O4 and a molecular weight of 631.26 g/mol. Its IUPAC name is 3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• PubChem CID: 121294522
• Molecular Formula: C38H47ClN2O4
• Molecular Weight: 631.26 g/mol
• Exact Mass: 630.32
• IUPAC Name: 3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• SMILES: CCc1ccc(C(=O)N(CC(C)(C)C)c2cccc(Cl)c2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C38H47ClN2O4/c1-5-26-12-15-33(37(44)41(25-38(2,3)4)31-10-7-9-30(39)22-31)35(20-26)40-18-16-27(17-19-40)24-45-32-11-6-8-29(21-32)34(23-36(42)43)28-13-14-28/h6-12,15,20-22,27-28,34H,5,13-14,16-19,23-25H2,1-4H3,(H,42,43)
• InChIKey: JFFAHGCJMYVBNQ-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.26
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 121294522) is 3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

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

The canonical SMILES for 3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is CCc1ccc(C(=O)N(CC(C)(C)C)c2cccc(Cl)c2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.

What is the InChIKey of 3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The InChIKey is JFFAHGCJMYVBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN2O4/c1-5-26-12-15-33(37(44)41(25-38(2,3)4)31-10-7-9-30(39)22-31)35(20-26)40-18-16-27(17-19-40)24-45-32-11-6-8-29(21-32)34(23-36(42)43)28-13-14-28/h6-12,15,20-22,27-28,34H,5,13-14,16-19,23-25H2,1-4H3,(H,42,43).

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

3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 631.26 g/mol, XLogP of 8.86, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 121294522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).