bis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide

C28H35F3N4O9 — CID 57357684

IUPACbis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide
SMILESCC(CCCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCCc1cnc[nH]1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H27F3N4O.2C4H4O4/c1-15(25-12-11-18-13-24-14-26-18)5-3-2-4-6-19(28)27-17-9-7-16(8-10-17)20(21,22)23;2*5-3(6)1-2-4(7)8/h7-10,13-15,25H,2-6,11-12H2,1H3,(H,24,26)(H,27,28);2*1-2H,(H,5,6)(H,7,8)
InChIKeyDXOVFWVKXMKZCN-UHFFFAOYSA-N
MW628.60 g/mol
LogP3.96
Rot. Bonds15

About bis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide

bis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide (PubChem CID 57357684) has the molecular formula C28H35F3N4O9 and a molecular weight of 628.60 g/mol. Its IUPAC name is bis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide.

Molecular Properties

Compound Namebis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide
PubChem CID57357684
Molecular FormulaC28H35F3N4O9
Molecular Weight628.60 g/mol
Exact Mass628.24
IUPAC Namebis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide
SMILESCC(CCCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCCc1cnc[nH]1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H27F3N4O.2C4H4O4/c1-15(25-12-11-18-13-24-14-26-18)5-3-2-4-6-19(28)27-17-9-7-16(8-10-17)20(21,22)23;2*5-3(6)1-2-4(7)8/h7-10,13-15,25H,2-6,11-12H2,1H3,(H,24,26)(H,27,28);2*1-2H,(H,5,6)(H,7,8)
InChIKeyDXOVFWVKXMKZCN-UHFFFAOYSA-N
XLogP3.96
TPSA219.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 53.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-3-(1H-imidazol-5-yl)propanamide
CID 110697927
N-[2-(1H-imidazol-5-yl)ethyl]octan-2-amine
CID 65232388
N'-[4-(trifluoromethyl)phenyl]nonanediamide
CID 91365401
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082
3-(1-phenylethylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109020331
5-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]hexanoic acid
CID 82849089
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
(6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
CID 14485436
2-oxo-2-[[4-(tridecanoylamino)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 10152904
4-(16-methylheptadecanoylamino)benzoic acid
CID 139715383
N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide
CID 162470683
3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide
CID 70145027

Frequently Asked Questions

What is the IUPAC name of bis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide?
The IUPAC name of bis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide (CID 57357684) is bis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide.
What is the SMILES notation for bis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide?
The canonical SMILES for bis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide is CC(CCCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCCc1cnc[nH]1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide?
The InChIKey is DXOVFWVKXMKZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O.2C4H4O4/c1-15(25-12-11-18-13-24-14-26-18)5-3-2-4-6-19(28)27-17-9-7-16(8-10-17)20(21,22)23;2*5-3(6)1-2-4(7)8/h7-10,13-15,25H,2-6,11-12H2,1H3,(H,24,26)(H,27,28);2*1-2H,(H,5,6)(H,7,8).
What are the key properties of bis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide?
bis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide has a molecular weight of 628.60 g/mol, XLogP of 3.96, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enedioic acid);7-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]octanamide is sourced from PubChem (CID 57357684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).