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

C31H33F3N6O3 — CID 11498031

IUPAC5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CC=C(c2cc(C3CCN(Cc4ccccn4)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N6O.C2HF3O2/c1-20-5-7-22(8-6-20)26-16-23(9-10-27(26)34-29(36)28-32-18-25(17-30)33-28)21-11-14-35(15-12-21)19-24-4-2-3-13-31-24;3-2(4,5)1(6)7/h2-4,7,9-10,13,16,18,20-21H,5-6,8,11-12,14-15,19H2,1H3,(H,32,33)(H,34,36);(H,6,7)
InChIKeyHULKRSSUPOPJDE-UHFFFAOYSA-N
MW594.64 g/mol
LogP6.14
Rot. Bonds6

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

5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11498031) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11498031
Molecular FormulaC31H33F3N6O3
Molecular Weight594.64 g/mol
Exact Mass594.26
IUPAC Name5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CC=C(c2cc(C3CCN(Cc4ccccn4)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N6O.C2HF3O2/c1-20-5-7-22(8-6-20)26-16-23(9-10-27(26)34-29(36)28-32-18-25(17-30)33-28)21-11-14-35(15-12-21)19-24-4-2-3-13-31-24;3-2(4,5)1(6)7/h2-4,7,9-10,13,16,18,20-21H,5-6,8,11-12,14-15,19H2,1H3,(H,32,33)(H,34,36);(H,6,7)
InChIKeyHULKRSSUPOPJDE-UHFFFAOYSA-N
XLogP6.14
TPSA135.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 56.14
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-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11498031) is 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CC1CC=C(c2cc(C3CCN(Cc4ccccn4)CC3)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-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HULKRSSUPOPJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O.C2HF3O2/c1-20-5-7-22(8-6-20)26-16-23(9-10-27(26)34-29(36)28-32-18-25(17-30)33-28)21-11-14-35(15-12-21)19-24-4-2-3-13-31-24;3-2(4,5)1(6)7/h2-4,7,9-10,13,16,18,20-21H,5-6,8,11-12,14-15,19H2,1H3,(H,32,33)(H,34,36);(H,6,7).
What are the key properties of 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 594.64 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11498031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).