5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C25H28F3N5O3 — CID 11555178

IUPAC5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CC=C(c2cc(C3CCNCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O.C2HF3O2/c1-15-2-4-17(5-3-15)20-12-18(16-8-10-25-11-9-16)6-7-21(20)28-23(29)22-26-14-19(13-24)27-22;3-2(4,5)1(6)7/h4,6-7,12,14-16,25H,2-3,5,8-11H2,1H3,(H,26,27)(H,28,29);(H,6,7)
InChIKeyUOPKBZZNWWZASA-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.84
Rot. Bonds4

About 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11555178) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11555178
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CC=C(c2cc(C3CCNCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O.C2HF3O2/c1-15-2-4-17(5-3-15)20-12-18(16-8-10-25-11-9-16)6-7-21(20)28-23(29)22-26-14-19(13-24)27-22;3-2(4,5)1(6)7/h4,6-7,12,14-16,25H,2-3,5,8-11H2,1H3,(H,26,27)(H,28,29);(H,6,7)
InChIKeyUOPKBZZNWWZASA-UHFFFAOYSA-N
XLogP4.84
TPSA130.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11555178) is 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CC1CC=C(c2cc(C3CCNCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UOPKBZZNWWZASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O.C2HF3O2/c1-15-2-4-17(5-3-15)20-12-18(16-8-10-25-11-9-16)6-7-21(20)28-23(29)22-26-14-19(13-24)27-22;3-2(4,5)1(6)7/h4,6-7,12,14-16,25H,2-3,5,8-11H2,1H3,(H,26,27)(H,28,29);(H,6,7).
What are the key properties of 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 503.53 g/mol, XLogP of 4.84, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11555178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).