5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C28H36F3N5O4 — CID 86615981

IUPAC5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35N5O2.C2HF3O2/c1-25(2)11-9-18(10-12-25)21-15-19(26(3,4)33-14-13-31(5)6)7-8-22(21)30-24(32)23-28-17-20(16-27)29-23;3-2(4,5)1(6)7/h7-9,15,17H,10-14H2,1-6H3,(H,28,29)(H,30,32);(H,6,7)
InChIKeyVYFASGQBMUXTMW-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.57
Rot. Bonds8

About 5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86615981) has the molecular formula C28H36F3N5O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is 5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86615981
Molecular FormulaC28H36F3N5O4
Molecular Weight563.62 g/mol
Exact Mass563.27
IUPAC Name5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35N5O2.C2HF3O2/c1-25(2)11-9-18(10-12-25)21-15-19(26(3,4)33-14-13-31(5)6)7-8-22(21)30-24(32)23-28-17-20(16-27)29-23;3-2(4,5)1(6)7/h7-9,15,17H,10-14H2,1-6H3,(H,28,29)(H,30,32);(H,6,7)
InChIKeyVYFASGQBMUXTMW-UHFFFAOYSA-N
XLogP5.57
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 86615981) is 5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCOC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VYFASGQBMUXTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2.C2HF3O2/c1-25(2)11-9-18(10-12-25)21-15-19(26(3,4)33-14-13-31(5)6)7-8-22(21)30-24(32)23-28-17-20(16-27)29-23;3-2(4,5)1(6)7/h7-9,15,17H,10-14H2,1-6H3,(H,28,29)(H,30,32);(H,6,7).
What are the key properties of 5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.62 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86615981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).