5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide

C26H27F3N6O3 — CID 58694594

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)CNC(=O)C(F)(F)F)CC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)25(38)32-15-22(36)35-10-8-16(9-11-35)18-6-7-21(20(12-18)17-4-2-1-3-5-17)34-24(37)23-31-14-19(13-30)33-23/h4,6-7,12,14,16H,1-3,5,8-11,15H2,(H,31,33)(H,32,38)(H,34,37)
InChIKeyNGLBSEMFYAWJPT-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.88
Rot. Bonds6

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58694594) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID58694594
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)CNC(=O)C(F)(F)F)CC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)25(38)32-15-22(36)35-10-8-16(9-11-35)18-6-7-21(20(12-18)17-4-2-1-3-5-17)34-24(37)23-31-14-19(13-30)33-23/h4,6-7,12,14,16H,1-3,5,8-11,15H2,(H,31,33)(H,32,38)(H,34,37)
InChIKeyNGLBSEMFYAWJPT-UHFFFAOYSA-N
XLogP3.88
TPSA130.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide (CID 58694594) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide is N#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)CNC(=O)C(F)(F)F)CC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is NGLBSEMFYAWJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c27-26(28,29)25(38)32-15-22(36)35-10-8-16(9-11-35)18-6-7-21(20(12-18)17-4-2-1-3-5-17)34-24(37)23-31-14-19(13-30)33-23/h4,6-7,12,14,16H,1-3,5,8-11,15H2,(H,31,33)(H,32,38)(H,34,37).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58694594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).