6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid

C29H31F3N2O4S — CID 174706420

About 6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid

6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid (PubChem CID 174706420) has the molecular formula C29H31F3N2O4S and a molecular weight of 560.64 g/mol. Its IUPAC name is 6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid
• PubChem CID: 174706420
• Molecular Formula: C29H31F3N2O4S
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.20
• IUPAC Name: 6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid
• SMILES: CC1(C(=O)N(CCCCCC(=O)O)Cc2ccc(C(F)(F)F)cc2)CCN1C(=O)Cc1csc2ccccc12
• InChI: InChI=1S/C29H31F3N2O4S/c1-28(14-16-34(28)25(35)17-21-19-39-24-8-5-4-7-23(21)24)27(38)33(15-6-2-3-9-26(36)37)18-20-10-12-22(13-11-20)29(30,31)32/h4-5,7-8,10-13,19H,2-3,6,9,14-18H2,1H3,(H,36,37)
• InChIKey: HLTSTLMETFYGAF-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid?

The IUPAC name of 6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid (CID 174706420) is 6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid?

The canonical SMILES for 6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid is CC1(C(=O)N(CCCCCC(=O)O)Cc2ccc(C(F)(F)F)cc2)CCN1C(=O)Cc1csc2ccccc12.

What is the InChIKey of 6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid?

The InChIKey is HLTSTLMETFYGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4S/c1-28(14-16-34(28)25(35)17-21-19-39-24-8-5-4-7-23(21)24)27(38)33(15-6-2-3-9-26(36)37)18-20-10-12-22(13-11-20)29(30,31)32/h4-5,7-8,10-13,19H,2-3,6,9,14-18H2,1H3,(H,36,37).

What are the key properties of 6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid?

6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid has a molecular weight of 560.64 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid is sourced from PubChem (CID 174706420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).