4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde

C23H24F3N3O3 — CID 155234320

IUPAC4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
SMILESCOc1cccc2c1N(C1CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC1)C(C=O)N2
InChIInChI=1S/C23H24F3N3O3/c1-32-19-4-2-3-18-22(19)29(20(14-30)27-18)17-9-11-28(12-10-17)21(31)13-15-5-7-16(8-6-15)23(24,25)26/h2-8,14,17,20,27H,9-13H2,1H3
InChIKeyOZLUIARWIPEQQG-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.70
Rot. Bonds5

About 4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde

4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde (PubChem CID 155234320) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
PubChem CID155234320
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
SMILESCOc1cccc2c1N(C1CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC1)C(C=O)N2
InChIInChI=1S/C23H24F3N3O3/c1-32-19-4-2-3-18-22(19)29(20(14-30)27-18)17-9-11-28(12-10-17)21(31)13-15-5-7-16(8-6-15)23(24,25)26/h2-8,14,17,20,27H,9-13H2,1H3
InChIKeyOZLUIARWIPEQQG-UHFFFAOYSA-N
XLogP3.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
CID 155234011
7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
CID 155233997
1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]imidazolidin-2-one
CID 155234103
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 155234182
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119646509
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile
CID 155248448
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide
CID 108558608
N-(2-methoxyphenyl)-N-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]formamide
CID 155248716
2-(4-fluorophenyl)-1-[4-(3-methoxy-2-methylbenzoyl)piperidin-1-yl]ethanone
CID 142039589
1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90639254
1-(2,6-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63909222

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde?
The IUPAC name of 4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde (CID 155234320) is 4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde.
What is the SMILES notation for 4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde?
The canonical SMILES for 4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde is COc1cccc2c1N(C1CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC1)C(C=O)N2.
What is the InChIKey of 4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde?
The InChIKey is OZLUIARWIPEQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-32-19-4-2-3-18-22(19)29(20(14-30)27-18)17-9-11-28(12-10-17)21(31)13-15-5-7-16(8-6-15)23(24,25)26/h2-8,14,17,20,27H,9-13H2,1H3.
What are the key properties of 4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde?
4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde has a molecular weight of 447.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde is sourced from PubChem (CID 155234320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).