N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide

C33H33F3N4O5 — CID 3375800

About N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide

N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 3375800) has the molecular formula C33H33F3N4O5 and a molecular weight of 622.64 g/mol. Its IUPAC name is N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 3375800
• Molecular Formula: C33H33F3N4O5
• Molecular Weight: 622.64 g/mol
• Exact Mass: 622.24
• IUPAC Name: N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
• SMILES: COCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H33F3N4O5/c1-45-19-7-18-38(23-30-12-6-17-37(30)22-26-10-5-11-28(20-26)33(34,35)36)31(41)24-39(21-25-8-3-2-4-9-25)32(42)27-13-15-29(16-14-27)40(43)44/h2-6,8-17,20H,7,18-19,21-24H2,1H3
• InChIKey: SRRSMLXZOVASSC-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 97.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.64
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide (CID 3375800) is N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide.

What is the SMILES notation for N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide?

The canonical SMILES for N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide is COCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide?

The InChIKey is SRRSMLXZOVASSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O5/c1-45-19-7-18-38(23-30-12-6-17-37(30)22-26-10-5-11-28(20-26)33(34,35)36)31(41)24-39(21-25-8-3-2-4-9-25)32(42)27-13-15-29(16-14-27)40(43)44/h2-6,8-17,20H,7,18-19,21-24H2,1H3.

What are the key properties of N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide?

N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 622.64 g/mol, XLogP of 6.17, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 3375800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).