3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid

C29H28F3N5O3 — CID 67585629

IUPAC3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CC2(C#N)CCNCC2C(=O)Cc2cnc(Cc3ccc(C#N)cc3)[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27N5O.C2HF3O2/c1-19-3-2-4-22(11-19)14-27(18-29)9-10-30-17-24(27)25(33)13-23-16-31-26(32-23)12-20-5-7-21(15-28)8-6-20;3-2(4,5)1(6)7/h2-8,11,16,24,30H,9-10,12-14,17H2,1H3,(H,31,32);(H,6,7)
InChIKeyMXTPHRSRISZYDK-UHFFFAOYSA-N
MW551.57 g/mol
LogP4.29
Rot. Bonds7

About 3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid

3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 67585629) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID67585629
Molecular FormulaC29H28F3N5O3
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC Name3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CC2(C#N)CCNCC2C(=O)Cc2cnc(Cc3ccc(C#N)cc3)[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27N5O.C2HF3O2/c1-19-3-2-4-22(11-19)14-27(18-29)9-10-30-17-24(27)25(33)13-23-16-31-26(32-23)12-20-5-7-21(15-28)8-6-20;3-2(4,5)1(6)7/h2-8,11,16,24,30H,9-10,12-14,17H2,1H3,(H,31,32);(H,6,7)
InChIKeyMXTPHRSRISZYDK-UHFFFAOYSA-N
XLogP4.29
TPSA142.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 67585629) is 3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid is Cc1cccc(CC2(C#N)CCNCC2C(=O)Cc2cnc(Cc3ccc(C#N)cc3)[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is MXTPHRSRISZYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O.C2HF3O2/c1-19-3-2-4-22(11-19)14-27(18-29)9-10-30-17-24(27)25(33)13-23-16-31-26(32-23)12-20-5-7-21(15-28)8-6-20;3-2(4,5)1(6)7/h2-8,11,16,24,30H,9-10,12-14,17H2,1H3,(H,31,32);(H,6,7).
What are the key properties of 3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 551.57 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67585629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).