2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C33H39F6N5O6 — CID 157194977

About 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid)

2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 157194977) has the molecular formula C33H39F6N5O6 and a molecular weight of 715.69 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157194977
• Molecular Formula: C33H39F6N5O6
• Molecular Weight: 715.69 g/mol
• Exact Mass: 715.28
• IUPAC Name: 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1cnc(C(=O)Cc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H37N5O2.2C2HF3O2/c30-20-26-21-31-29(32-26)28(35)19-25-7-6-24(18-27(25)23-4-2-1-3-5-23)22-8-10-33(11-9-22)12-13-34-14-16-36-17-15-34;2*3-2(4,5)1(6)7/h4,6-7,18,21-22H,1-3,5,8-17,19H2,(H,31,32);2*(H,6,7)
• InChIKey: DSGWJWYABOZMED-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 159.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.69
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 157194977) is 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1cnc(C(=O)Cc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DSGWJWYABOZMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2.2C2HF3O2/c30-20-26-21-31-29(32-26)28(35)19-25-7-6-24(18-27(25)23-4-2-1-3-5-23)22-8-10-33(11-9-22)12-13-34-14-16-36-17-15-34;2*3-2(4,5)1(6)7/h4,6-7,18,21-22H,1-3,5,8-17,19H2,(H,31,32);2*(H,6,7).

What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 715.69 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157194977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).