5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C28H30F3N7O3 — CID 69265533

IUPAC5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(c1ncc[nH]1)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N7O.C2HF3O2/c1-17(24-28-10-11-29-24)33-12-8-18(9-13-33)20-6-7-23(22(14-20)19-4-2-3-5-19)32-26(34)25-30-16-21(15-27)31-25;3-2(4,5)1(6)7/h4,6-7,10-11,14,16-18H,2-3,5,8-9,12-13H2,1H3,(H,28,29)(H,30,31)(H,32,34);(H,6,7)
InChIKeyFBFHIUVJXVPCFK-UHFFFAOYSA-N
MW569.59 g/mol
LogP5.40
Rot. Bonds6

About 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69265533) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69265533
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Name5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(c1ncc[nH]1)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N7O.C2HF3O2/c1-17(24-28-10-11-29-24)33-12-8-18(9-13-33)20-6-7-23(22(14-20)19-4-2-3-5-19)32-26(34)25-30-16-21(15-27)31-25;3-2(4,5)1(6)7/h4,6-7,10-11,14,16-18H,2-3,5,8-9,12-13H2,1H3,(H,28,29)(H,30,31)(H,32,34);(H,6,7)
InChIKeyFBFHIUVJXVPCFK-UHFFFAOYSA-N
XLogP5.40
TPSA150.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 69265533) is 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CC(c1ncc[nH]1)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FBFHIUVJXVPCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O.C2HF3O2/c1-17(24-28-10-11-29-24)33-12-8-18(9-13-33)20-6-7-23(22(14-20)19-4-2-3-5-19)32-26(34)25-30-16-21(15-27)31-25;3-2(4,5)1(6)7/h4,6-7,10-11,14,16-18H,2-3,5,8-9,12-13H2,1H3,(H,28,29)(H,30,31)(H,32,34);(H,6,7).
What are the key properties of 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 569.59 g/mol, XLogP of 5.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69265533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).