N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide

C34H34F3N3O2 — CID 42767690

About N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide

N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide (PubChem CID 42767690) has the molecular formula C34H34F3N3O2 and a molecular weight of 573.66 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide
• PubChem CID: 42767690
• Molecular Formula: C34H34F3N3O2
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.26
• IUPAC Name: N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide
• SMILES: C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C34H34F3N3O2/c1-2-20-39(32(41)19-18-27-11-5-3-6-12-27)26-33(42)40(23-28-13-7-4-8-14-28)25-31-17-10-21-38(31)24-29-15-9-16-30(22-29)34(35,36)37/h2-17,21-22H,1,18-20,23-26H2
• InChIKey: PJEJALSYHOXQLF-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide?

The IUPAC name of N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide (CID 42767690) is N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide.

What is the SMILES notation for N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide?

The canonical SMILES for N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CCc1ccccc1.

What is the InChIKey of N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide?

The InChIKey is PJEJALSYHOXQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O2/c1-2-20-39(32(41)19-18-27-11-5-3-6-12-27)26-33(42)40(23-28-13-7-4-8-14-28)25-31-17-10-21-38(31)24-29-15-9-16-30(22-29)34(35,36)37/h2-17,21-22H,1,18-20,23-26H2.

What are the key properties of N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide?

N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide has a molecular weight of 573.66 g/mol, XLogP of 6.73, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 42767690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).