4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide

C24H28ClF3N4O4 — CID 146615427

About 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide

4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 146615427) has the molecular formula C24H28ClF3N4O4 and a molecular weight of 528.96 g/mol. Its IUPAC name is 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
• PubChem CID: 146615427
• Molecular Formula: C24H28ClF3N4O4
• Molecular Weight: 528.96 g/mol
• Exact Mass: 528.18
• IUPAC Name: 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
• SMILES: CN(C)C1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)C1
• InChI: InChI=1S/C24H28ClF3N4O4/c1-30(2)19-8-10-31(15-19)14-17-4-6-18(13-20(17)24(26,27)28)29-23(33)16-5-7-22(36-11-3-9-25)21(12-16)32(34)35/h4-7,12-13,19H,3,8-11,14-15H2,1-2H3,(H,29,33)
• InChIKey: GRJZCUSODXBEOS-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 87.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.96
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?

The IUPAC name of 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 146615427) is 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.

What is the SMILES notation for 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?

The canonical SMILES for 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is CN(C)C1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)C1.

What is the InChIKey of 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?

The InChIKey is GRJZCUSODXBEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N4O4/c1-30(2)19-8-10-31(15-19)14-17-4-6-18(13-20(17)24(26,27)28)29-23(33)16-5-7-22(36-11-3-9-25)21(12-16)32(34)35/h4-7,12-13,19H,3,8-11,14-15H2,1-2H3,(H,29,33).

What are the key properties of 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?

4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 528.96 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 146615427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).