5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C25H28F3N5O4 — CID 11634981

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCON1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O2.C2HF3O2/c1-30-28-11-9-16(10-12-28)18-7-8-21(20(13-18)17-5-3-2-4-6-17)27-23(29)22-25-15-19(14-24)26-22;3-2(4,5)1(6)7/h5,7-8,13,15-16H,2-4,6,9-12H2,1H3,(H,25,26)(H,27,29);(H,6,7)
InChIKeyWTGVAXNQURZHCB-UHFFFAOYSA-N
MW519.52 g/mol
LogP4.87
Rot. Bonds5

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11634981) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11634981
Molecular FormulaC25H28F3N5O4
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCON1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O2.C2HF3O2/c1-30-28-11-9-16(10-12-28)18-7-8-21(20(13-18)17-5-3-2-4-6-17)27-23(29)22-25-15-19(14-24)26-22;3-2(4,5)1(6)7/h5,7-8,13,15-16H,2-4,6,9-12H2,1H3,(H,25,26)(H,27,29);(H,6,7)
InChIKeyWTGVAXNQURZHCB-UHFFFAOYSA-N
XLogP4.87
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11634981) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CON1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WTGVAXNQURZHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.C2HF3O2/c1-30-28-11-9-16(10-12-28)18-7-8-21(20(13-18)17-5-3-2-4-6-17)27-23(29)22-25-15-19(14-24)26-22;3-2(4,5)1(6)7/h5,7-8,13,15-16H,2-4,6,9-12H2,1H3,(H,25,26)(H,27,29);(H,6,7).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.52 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11634981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).