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

C27H28F3N7O3 — CID 11678443

IUPAC5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(Cc4ncc[nH]4)CC3)cc2C2=CCCC2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N7O.C2HF3O2/c26-14-20-15-29-24(30-20)25(33)31-22-6-5-19(13-21(22)18-3-1-2-4-18)17-7-11-32(12-8-17)16-23-27-9-10-28-23;3-2(4,5)1(6)7/h3,5-6,9-10,13,15,17H,1-2,4,7-8,11-12,16H2,(H,27,28)(H,29,30)(H,31,33);(H,6,7)
InChIKeyMWGABJQBPVMIMT-UHFFFAOYSA-N
MW555.56 g/mol
LogP4.84
Rot. Bonds6

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

5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11678443) has the molecular formula C27H28F3N7O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11678443
Molecular FormulaC27H28F3N7O3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC Name5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(Cc4ncc[nH]4)CC3)cc2C2=CCCC2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N7O.C2HF3O2/c26-14-20-15-29-24(30-20)25(33)31-22-6-5-19(13-21(22)18-3-1-2-4-18)17-7-11-32(12-8-17)16-23-27-9-10-28-23;3-2(4,5)1(6)7/h3,5-6,9-10,13,15,17H,1-2,4,7-8,11-12,16H2,(H,27,28)(H,29,30)(H,31,33);(H,6,7)
InChIKeyMWGABJQBPVMIMT-UHFFFAOYSA-N
XLogP4.84
TPSA150.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 54.84
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-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11678443) is 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-(1H-imidazol-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-(cyclopenten-1-yl)-4-[1-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cnc(C(=O)Nc2ccc(C3CCN(Cc4ncc[nH]4)CC3)cc2C2=CCCC2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MWGABJQBPVMIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O.C2HF3O2/c26-14-20-15-29-24(30-20)25(33)31-22-6-5-19(13-21(22)18-3-1-2-4-18)17-7-11-32(12-8-17)16-23-27-9-10-28-23;3-2(4,5)1(6)7/h3,5-6,9-10,13,15,17H,1-2,4,7-8,11-12,16H2,(H,27,28)(H,29,30)(H,31,33);(H,6,7).
What are the key properties of 5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.56 g/mol, XLogP of 4.84, 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-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11678443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).