1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide

C20H28F3N3O2 — CID 109147332

IUPAC1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
SMILESCN(C)CCCNC(=O)C1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-26(2)12-4-11-24-18(27)14-7-9-15(10-8-14)19(28)25-17-6-3-5-16(13-17)20(21,22)23/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyMEMCRHAVAMQYAI-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.52
Rot. Bonds7

About 1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide

1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide (PubChem CID 109147332) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
PubChem CID109147332
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
SMILESCN(C)CCCNC(=O)C1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-26(2)12-4-11-24-18(27)14-7-9-15(10-8-14)19(28)25-17-6-3-5-16(13-17)20(21,22)23/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyMEMCRHAVAMQYAI-UHFFFAOYSA-N
XLogP3.52
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(dimethylamino)ethyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 109147133
1-N-[3-(dimethylamino)propyl]-4-N-(3-fluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109147342
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
4-N-(3-cyanophenyl)-1-N-[3-(dimethylamino)propyl]cyclohexane-1,4-dicarboxamide
CID 109147349
1-N-(2-methylpropyl)-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 109145347
N-[3-(dimethylamino)propyl]-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108960617
1-N-[3-(dimethylamino)propyl]-4-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109147286
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
4-N-[4-(dimethylamino)phenyl]-1-N-[3-(dimethylamino)propyl]cyclohexane-1,4-dicarboxamide
CID 109147341
3,3-difluoro-N-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 155823176
4-N-(3-cyanophenyl)-1-N-[2-(dimethylamino)ethyl]cyclohexane-1,4-dicarboxamide
CID 109147163
4-(4-methylpiperidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 109146317

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide?
The IUPAC name of 1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide (CID 109147332) is 1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide?
The canonical SMILES for 1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide is CN(C)CCCNC(=O)C1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide?
The InChIKey is MEMCRHAVAMQYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-26(2)12-4-11-24-18(27)14-7-9-15(10-8-14)19(28)25-17-6-3-5-16(13-17)20(21,22)23/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide?
1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide has a molecular weight of 399.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(dimethylamino)propyl]-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 109147332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).