2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde

C30H36F3N5O4 — CID 160637109

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
SMILESCN(CCO)CC(=O)N1CCC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=CC(F)(F)F
InChIInChI=1S/C28H35N5O3.C2HF3O/c1-32(13-14-34)19-27(36)33-11-9-20(10-12-33)22-7-8-23(25(15-22)21-5-3-2-4-6-21)16-26(35)28-30-18-24(17-29)31-28;3-2(4,5)1-6/h5,7-8,15,18,20,34H,2-4,6,9-14,16,19H2,1H3,(H,30,31);1H
InChIKeyRIRGVHIGFLBAEA-UHFFFAOYSA-N
MW587.64 g/mol
LogP4.04
Rot. Bonds9

About 2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde

2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde (PubChem CID 160637109) has the molecular formula C30H36F3N5O4 and a molecular weight of 587.64 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
PubChem CID160637109
Molecular FormulaC30H36F3N5O4
Molecular Weight587.64 g/mol
Exact Mass587.27
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
SMILESCN(CCO)CC(=O)N1CCC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=CC(F)(F)F
InChIInChI=1S/C28H35N5O3.C2HF3O/c1-32(13-14-34)19-27(36)33-11-9-20(10-12-33)22-7-8-23(25(15-22)21-5-3-2-4-6-21)16-26(35)28-30-18-24(17-29)31-28;3-2(4,5)1-6/h5,7-8,15,18,20,34H,2-4,6,9-14,16,19H2,1H3,(H,30,31);1H
InChIKeyRIRGVHIGFLBAEA-UHFFFAOYSA-N
XLogP4.04
TPSA130.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde (CID 160637109) is 2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde is CN(CCO)CC(=O)N1CCC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=CC(F)(F)F.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?
The InChIKey is RIRGVHIGFLBAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3.C2HF3O/c1-32(13-14-34)19-27(36)33-11-9-20(10-12-33)22-7-8-23(25(15-22)21-5-3-2-4-6-21)16-26(35)28-30-18-24(17-29)31-28;3-2(4,5)1-6/h5,7-8,15,18,20,34H,2-4,6,9-14,16,19H2,1H3,(H,30,31);1H.
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?
2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde has a molecular weight of 587.64 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160637109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).