N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide

C30H40F3N5O2 — CID 59799381

About N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide

N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 59799381) has the molecular formula C30H40F3N5O2 and a molecular weight of 559.68 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide
• PubChem CID: 59799381
• Molecular Formula: C30H40F3N5O2
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.31
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide
• SMILES: CN(C)CCNC(=O)c1ccc2c(c1)CN(C(=O)CCCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2
• InChI: InChI=1S/C30H40F3N5O2/c1-35(2)14-12-34-29(40)23-10-11-24-21-38(22-25(24)19-23)28(39)9-4-3-5-13-36-15-17-37(18-16-36)27-8-6-7-26(20-27)30(31,32)33/h6-8,10-11,19-20H,3-5,9,12-18,21-22H2,1-2H3,(H,34,40)
• InChIKey: DFWNILRGEOPJKD-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide (CID 59799381) is N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide is CN(C)CCNC(=O)c1ccc2c(c1)CN(C(=O)CCCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide?

The InChIKey is DFWNILRGEOPJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N5O2/c1-35(2)14-12-34-29(40)23-10-11-24-21-38(22-25(24)19-23)28(39)9-4-3-5-13-36-15-17-37(18-16-36)27-8-6-7-26(20-27)30(31,32)33/h6-8,10-11,19-20H,3-5,9,12-18,21-22H2,1-2H3,(H,34,40).

What are the key properties of N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide?

N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 559.68 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 59799381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).