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

C22H22F3N3O3 — CID 155234011

IUPAC4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
SMILESO=CC1Nc2cccc(O)c2N1C1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F3N3O3/c23-22(24,25)15-6-4-14(5-7-15)12-20(31)27-10-8-16(9-11-27)28-19(13-29)26-17-2-1-3-18(30)21(17)28/h1-7,13,16,19,26,30H,8-12H2
InChIKeyZIHBSPQYTVSEKL-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.40
Rot. Bonds4

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

4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde (PubChem CID 155234011) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
PubChem CID155234011
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
SMILESO=CC1Nc2cccc(O)c2N1C1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F3N3O3/c23-22(24,25)15-6-4-14(5-7-15)12-20(31)27-10-8-16(9-11-27)28-19(13-29)26-17-2-1-3-18(30)21(17)28/h1-7,13,16,19,26,30H,8-12H2
InChIKeyZIHBSPQYTVSEKL-UHFFFAOYSA-N
XLogP3.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
CID 155234320
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
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
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62048675
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119646509
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 114801487
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 155248386
7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one
CID 155248502
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde?
The IUPAC name of 4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde (CID 155234011) is 4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde.
What is the SMILES notation for 4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde?
The canonical SMILES for 4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde is O=CC1Nc2cccc(O)c2N1C1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde?
The InChIKey is ZIHBSPQYTVSEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c23-22(24,25)15-6-4-14(5-7-15)12-20(31)27-10-8-16(9-11-27)28-19(13-29)26-17-2-1-3-18(30)21(17)28/h1-7,13,16,19,26,30H,8-12H2.
What are the key properties of 4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde?
4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde has a molecular weight of 433.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde is sourced from PubChem (CID 155234011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).