N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide

C29H34F3N3O2 — CID 4676986

About N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide

N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide (PubChem CID 4676986) has the molecular formula C29H34F3N3O2 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide
• PubChem CID: 4676986
• Molecular Formula: C29H34F3N3O2
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide
• SMILES: CCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)Cc1ccccc1
• InChI: InChI=1S/C29H34F3N3O2/c1-3-5-16-35(28(37)22-33(4-2)27(36)19-23-11-7-6-8-12-23)21-26-15-10-17-34(26)20-24-13-9-14-25(18-24)29(30,31)32/h6-15,17-18H,3-5,16,19-22H2,1-2H3
• InChIKey: JBIKTHARTKFQCY-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide?

The IUPAC name of N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide (CID 4676986) is N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide.

What is the SMILES notation for N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide?

The canonical SMILES for N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide is CCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)Cc1ccccc1.

What is the InChIKey of N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide?

The InChIKey is JBIKTHARTKFQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O2/c1-3-5-16-35(28(37)22-33(4-2)27(36)19-23-11-7-6-8-12-23)21-26-15-10-17-34(26)20-24-13-9-14-25(18-24)29(30,31)32/h6-15,17-18H,3-5,16,19-22H2,1-2H3.

What are the key properties of N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide?

N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide has a molecular weight of 513.60 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide is sourced from PubChem (CID 4676986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).