3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide

C21H26ClF3N2O2 — CID 4031633

About 3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide

3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide (PubChem CID 4031633) has the molecular formula C21H26ClF3N2O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is 3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
• PubChem CID: 4031633
• Molecular Formula: C21H26ClF3N2O2
• Molecular Weight: 430.90 g/mol
• Exact Mass: 430.16
• IUPAC Name: 3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
• SMILES: COCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)C(C)(C)CCl
• InChI: InChI=1S/C21H26ClF3N2O2/c1-20(2,15-22)19(28)27(10-11-29-3)14-18-8-5-9-26(18)13-16-6-4-7-17(12-16)21(23,24)25/h4-9,12H,10-11,13-15H2,1-3H3
• InChIKey: KUZPZTRKOYDTND-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.90
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide?

The IUPAC name of 3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide (CID 4031633) is 3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide.

What is the SMILES notation for 3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide?

The canonical SMILES for 3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide is COCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)C(C)(C)CCl.

What is the InChIKey of 3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide?

The InChIKey is KUZPZTRKOYDTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N2O2/c1-20(2,15-22)19(28)27(10-11-29-3)14-18-8-5-9-26(18)13-16-6-4-7-17(12-16)21(23,24)25/h4-9,12H,10-11,13-15H2,1-3H3.

What are the key properties of 3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide?

3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide has a molecular weight of 430.90 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide is sourced from PubChem (CID 4031633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).