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

C29H30F3N7O4 — CID 11606813

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1H-imidazol-5-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)Cc4cnc[nH]4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N7O2.C2HF3O2/c28-14-22-16-30-26(32-22)27(36)33-24-7-6-20(12-23(24)19-4-2-1-3-5-19)18-8-10-34(11-9-18)25(35)13-21-15-29-17-31-21;3-2(4,5)1(6)7/h4,6-7,12,15-18H,1-3,5,8-11,13H2,(H,29,31)(H,30,32)(H,33,36);(H,6,7)
InChIKeyIRFFFZWAPAMQTF-UHFFFAOYSA-N
MW597.60 g/mol
LogP4.80
Rot. Bonds6

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

5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1H-imidazol-5-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11606813) has the molecular formula C29H30F3N7O4 and a molecular weight of 597.60 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1H-imidazol-5-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1H-imidazol-5-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11606813
Molecular FormulaC29H30F3N7O4
Molecular Weight597.60 g/mol
Exact Mass597.23
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1H-imidazol-5-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)Cc4cnc[nH]4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N7O2.C2HF3O2/c28-14-22-16-30-26(32-22)27(36)33-24-7-6-20(12-23(24)19-4-2-1-3-5-19)18-8-10-34(11-9-18)25(35)13-21-15-29-17-31-21;3-2(4,5)1(6)7/h4,6-7,12,15-18H,1-3,5,8-11,13H2,(H,29,31)(H,30,32)(H,33,36);(H,6,7)
InChIKeyIRFFFZWAPAMQTF-UHFFFAOYSA-N
XLogP4.80
TPSA167.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.60
LogP ≤ 54.80
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-(cyclohexen-1-yl)-4-[1-[2-(1H-imidazol-5-yl)acetyl]piperidin-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-[2-(1H-imidazol-5-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11606813) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1H-imidazol-5-yl)acetyl]piperidin-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-[2-(1H-imidazol-5-yl)acetyl]piperidin-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-[2-(1H-imidazol-5-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)Cc4cnc[nH]4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1H-imidazol-5-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IRFFFZWAPAMQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2.C2HF3O2/c28-14-22-16-30-26(32-22)27(36)33-24-7-6-20(12-23(24)19-4-2-1-3-5-19)18-8-10-34(11-9-18)25(35)13-21-15-29-17-31-21;3-2(4,5)1(6)7/h4,6-7,12,15-18H,1-3,5,8-11,13H2,(H,29,31)(H,30,32)(H,33,36);(H,6,7).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1H-imidazol-5-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(1H-imidazol-5-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 597.60 g/mol, XLogP of 4.80, 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-(cyclohexen-1-yl)-4-[1-[2-(1H-imidazol-5-yl)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11606813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).