(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid

C21H28FN3O3 — CID 164694592

About (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid

(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 164694592) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
• PubChem CID: 164694592
• Molecular Formula: C21H28FN3O3
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.21
• IUPAC Name: (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
• SMILES: CCCn1ncc(CN2CC[C@@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)c1C
• InChI: InChI=1S/C21H28FN3O3/c1-3-9-25-15(2)17(12-23-25)13-24-10-8-19(26)21(14-24,20(27)28)11-16-4-6-18(22)7-5-16/h4-7,12,19,26H,3,8-11,13-14H2,1-2H3,(H,27,28)/t19-,21-/m1/s1
• InChIKey: UFYGLRAPRWEVLC-TZIWHRDSSA-N
• XLogP: 2.62
• TPSA: 78.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid (CID 164694592) is (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid is CCCn1ncc(CN2CC[C@@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)c1C.

What is the InChIKey of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?

The InChIKey is UFYGLRAPRWEVLC-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-3-9-25-15(2)17(12-23-25)13-24-10-8-19(26)21(14-24,20(27)28)11-16-4-6-18(22)7-5-16/h4-7,12,19,26H,3,8-11,13-14H2,1-2H3,(H,27,28)/t19-,21-/m1/s1.

What are the key properties of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?

(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 164694592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).