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

C26H29F3N4O3 — CID 155233997

IUPAC7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
SMILESO=CC1Nc2c(N3CCOCC3)cccc2N1C1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H29F3N4O3/c27-26(28,29)19-6-4-18(5-7-19)16-24(35)32-10-8-20(9-11-32)33-22-3-1-2-21(25(22)30-23(33)17-34)31-12-14-36-15-13-31/h1-7,17,20,23,30H,8-16H2
InChIKeyQEQPJSUJHRACAK-UHFFFAOYSA-N
MW502.54 g/mol
LogP3.53
Rot. Bonds5

About 7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde

7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde (PubChem CID 155233997) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is 7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
PubChem CID155233997
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Name7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
SMILESO=CC1Nc2c(N3CCOCC3)cccc2N1C1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H29F3N4O3/c27-26(28,29)19-6-4-18(5-7-19)16-24(35)32-10-8-20(9-11-32)33-22-3-1-2-21(25(22)30-23(33)17-34)31-12-14-36-15-13-31/h1-7,17,20,23,30H,8-16H2
InChIKeyQEQPJSUJHRACAK-UHFFFAOYSA-N
XLogP3.53
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
4-methoxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
CID 155234320
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]-1H-benzimidazol-2-one
CID 55462661
2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile
CID 155248448
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 155234182
1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122333618
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
2-(4-chlorophenyl)-1-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethanone
CID 113079110
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119646509
1-[2-(4-morpholin-4-ylphenyl)acetyl]piperidine-4-carboxamide
CID 110675153

Frequently Asked Questions

What is the IUPAC name of 7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde?
The IUPAC name of 7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde (CID 155233997) is 7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde.
What is the SMILES notation for 7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde?
The canonical SMILES for 7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde is O=CC1Nc2c(N3CCOCC3)cccc2N1C1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde?
The InChIKey is QEQPJSUJHRACAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c27-26(28,29)19-6-4-18(5-7-19)16-24(35)32-10-8-20(9-11-32)33-22-3-1-2-21(25(22)30-23(33)17-34)31-12-14-36-15-13-31/h1-7,17,20,23,30H,8-16H2.
What are the key properties of 7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde?
7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde has a molecular weight of 502.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-morpholin-4-yl-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde is sourced from PubChem (CID 155233997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).