6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid

C27H30F3NO5 — CID 145219049

About 6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid

6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid (PubChem CID 145219049) has the molecular formula C27H30F3NO5 and a molecular weight of 505.53 g/mol. Its IUPAC name is 6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid
• PubChem CID: 145219049
• Molecular Formula: C27H30F3NO5
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.21
• IUPAC Name: 6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid
• SMILES: CNc1ccc(OCc2ccc(C3CCCC3)c(C(F)(F)F)c2)cc1C(=O)CCC(C=O)CC(=O)O
• InChI: InChI=1S/C27H30F3NO5/c1-31-24-10-8-20(14-22(24)25(33)11-7-17(15-32)13-26(34)35)36-16-18-6-9-21(19-4-2-3-5-19)23(12-18)27(28,29)30/h6,8-10,12,14-15,17,19,31H,2-5,7,11,13,16H2,1H3,(H,34,35)
• InChIKey: KZMNBWVNCYNEOO-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid?

The IUPAC name of 6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid (CID 145219049) is 6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid.

What is the SMILES notation for 6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid?

The canonical SMILES for 6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid is CNc1ccc(OCc2ccc(C3CCCC3)c(C(F)(F)F)c2)cc1C(=O)CCC(C=O)CC(=O)O.

What is the InChIKey of 6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid?

The InChIKey is KZMNBWVNCYNEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO5/c1-31-24-10-8-20(14-22(24)25(33)11-7-17(15-32)13-26(34)35)36-16-18-6-9-21(19-4-2-3-5-19)23(12-18)27(28,29)30/h6,8-10,12,14-15,17,19,31H,2-5,7,11,13,16H2,1H3,(H,34,35).

What are the key properties of 6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid?

6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid has a molecular weight of 505.53 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid is sourced from PubChem (CID 145219049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).