(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C30H41F3N4O7 — CID 10484087

About (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 10484087) has the molecular formula C30H41F3N4O7 and a molecular weight of 626.67 g/mol. Its IUPAC name is (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 10484087
• Molecular Formula: C30H41F3N4O7
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.29
• IUPAC Name: (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
• InChI: InChI=1S/C28H40N4O5.C2HF3O2/c33-24(12-6-2-5-10-21-8-3-1-4-9-21)30-16-18-31(19-17-30)28(37)32-25(27(35)36)23(26(32)34)14-13-22-11-7-15-29-20-22;3-2(4,5)1(6)7/h1,3-4,8-9,22-23,25,29H,2,5-7,10-20H2,(H,35,36);(H,6,7)/t22?,23-,25+;/m1./s1
• InChIKey: CKLLQZCFRVKVCR-KDVLWHQVSA-N
• XLogP: 3.38
• TPSA: 147.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 10484087) is (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1.

What is the InChIKey of (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is CKLLQZCFRVKVCR-KDVLWHQVSA-N. The full InChI is InChI=1S/C28H40N4O5.C2HF3O2/c33-24(12-6-2-5-10-21-8-3-1-4-9-21)30-16-18-31(19-17-30)28(37)32-25(27(35)36)23(26(32)34)14-13-22-11-7-15-29-20-22;3-2(4,5)1(6)7/h1,3-4,8-9,22-23,25,29H,2,5-7,10-20H2,(H,35,36);(H,6,7)/t22?,23-,25+;/m1./s1.

What are the key properties of (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 626.67 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10484087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).