N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide

C26H29Cl2F6N3O — CID 23567596

About N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 23567596) has the molecular formula C26H29Cl2F6N3O and a molecular weight of 584.43 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 23567596
• Molecular Formula: C26H29Cl2F6N3O
• Molecular Weight: 584.43 g/mol
• Exact Mass: 583.16
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: CCN1CCCC1CNCCC(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H29Cl2F6N3O/c1-2-37-9-3-4-21(37)15-35-8-7-17(16-5-6-22(27)23(28)12-16)14-36-24(38)18-10-19(25(29,30)31)13-20(11-18)26(32,33)34/h5-6,10-13,17,21,35H,2-4,7-9,14-15H2,1H3,(H,36,38)
• InChIKey: XHACQHVTGNQUSH-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.43
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide (CID 23567596) is N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide is CCN1CCCC1CNCCC(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is XHACQHVTGNQUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2F6N3O/c1-2-37-9-3-4-21(37)15-35-8-7-17(16-5-6-22(27)23(28)12-16)14-36-24(38)18-10-19(25(29,30)31)13-20(11-18)26(32,33)34/h5-6,10-13,17,21,35H,2-4,7-9,14-15H2,1H3,(H,36,38).

What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide?

N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 584.43 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylamino]butyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 23567596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).