3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid

C31H38F3N3O5 — CID 121294644

About 3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid

3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid (PubChem CID 121294644) has the molecular formula C31H38F3N3O5 and a molecular weight of 589.66 g/mol. Its IUPAC name is 3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
• PubChem CID: 121294644
• Molecular Formula: C31H38F3N3O5
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.28
• IUPAC Name: 3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
• SMILES: COc1ccc(C(=O)N(CC(F)(F)F)C2CCC2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
• InChI: InChI=1S/C31H38F3N3O5/c1-41-24-7-8-25(30(40)37(19-31(32,33)34)23-3-2-4-23)27(16-24)36-13-10-20(11-14-36)18-42-28-15-22(9-12-35-28)26(17-29(38)39)21-5-6-21/h7-9,12,15-16,20-21,23,26H,2-6,10-11,13-14,17-19H2,1H3,(H,38,39)
• InChIKey: GAMAAHFGWBHIMQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?

The IUPAC name of 3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid (CID 121294644) is 3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for 3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?

The canonical SMILES for 3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid is COc1ccc(C(=O)N(CC(F)(F)F)C2CCC2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.

What is the InChIKey of 3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?

The InChIKey is GAMAAHFGWBHIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O5/c1-41-24-7-8-25(30(40)37(19-31(32,33)34)23-3-2-4-23)27(16-24)36-13-10-20(11-14-36)18-42-28-15-22(9-12-35-28)26(17-29(38)39)21-5-6-21/h7-9,12,15-16,20-21,23,26H,2-6,10-11,13-14,17-19H2,1H3,(H,38,39).

What are the key properties of 3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?

3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid has a molecular weight of 589.66 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 121294644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).