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

C29H35F3N6O4 — CID 157148716

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCN(CCO)CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=CC(F)(F)F
InChIInChI=1S/C27H34N6O3.C2HF3O/c1-32(13-14-34)18-25(35)33-11-9-19(10-12-33)21-7-8-24(23(15-21)20-5-3-2-4-6-20)31-27(36)26-29-17-22(16-28)30-26;3-2(4,5)1-6/h5,7-8,15,17,19,34H,2-4,6,9-14,18H2,1H3,(H,29,30)(H,31,36);1H
InChIKeyAKZVRGLZMZAWSD-UHFFFAOYSA-N
MW588.63 g/mol
LogP3.87
Rot. Bonds8

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

5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 157148716) has the molecular formula C29H35F3N6O4 and a molecular weight of 588.63 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID157148716
Molecular FormulaC29H35F3N6O4
Molecular Weight588.63 g/mol
Exact Mass588.27
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCN(CCO)CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=CC(F)(F)F
InChIInChI=1S/C27H34N6O3.C2HF3O/c1-32(13-14-34)18-25(35)33-11-9-19(10-12-33)21-7-8-24(23(15-21)20-5-3-2-4-6-20)31-27(36)26-29-17-22(16-28)30-26;3-2(4,5)1-6/h5,7-8,15,17,19,34H,2-4,6,9-14,18H2,1H3,(H,29,30)(H,31,36);1H
InChIKeyAKZVRGLZMZAWSD-UHFFFAOYSA-N
XLogP3.87
TPSA142.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.63
LogP ≤ 53.87
H-Bond Donors ≤ 53
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 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde (CID 157148716) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde is CN(CCO)CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=CC(F)(F)F.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is AKZVRGLZMZAWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3.C2HF3O/c1-32(13-14-34)18-25(35)33-11-9-19(10-12-33)21-7-8-24(23(15-21)20-5-3-2-4-6-20)31-27(36)26-29-17-22(16-28)30-26;3-2(4,5)1-6/h5,7-8,15,17,19,34H,2-4,6,9-14,18H2,1H3,(H,29,30)(H,31,36);1H.
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 588.63 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157148716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).