3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one

C27H34FN5O — CID 142917311

IUPAC3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCCC1(c2ccc(F)cc2)N=C(C)N(CCCN2CCC(C3=CC=C4NC=NC4C3)CC2)C1=O
InChIInChI=1S/C27H34FN5O/c1-3-27(22-6-8-23(28)9-7-22)26(34)33(19(2)31-27)14-4-13-32-15-11-20(12-16-32)21-5-10-24-25(17-21)30-18-29-24/h5-10,18,20,25H,3-4,11-17H2,1-2H3,(H,29,30)
InChIKeyFQXDLAKIPNNDGA-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.01
Rot. Bonds7

About 3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one

3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 142917311) has the molecular formula C27H34FN5O and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID142917311
Molecular FormulaC27H34FN5O
Molecular Weight463.60 g/mol
Exact Mass463.27
IUPAC Name3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCCC1(c2ccc(F)cc2)N=C(C)N(CCCN2CCC(C3=CC=C4NC=NC4C3)CC2)C1=O
InChIInChI=1S/C27H34FN5O/c1-3-27(22-6-8-23(28)9-7-22)26(34)33(19(2)31-27)14-4-13-32-15-11-20(12-16-32)21-5-10-24-25(17-21)30-18-29-24/h5-10,18,20,25H,3-4,11-17H2,1-2H3,(H,29,30)
InChIKeyFQXDLAKIPNNDGA-UHFFFAOYSA-N
XLogP4.01
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-{2-Ethyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}piperazin-1-YL)-2-(2-fluorophenyl)ethan-1-one
CID 53184299
2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]acetamide
CID 136216801
5,5-Bis(4-fluorophenyl)-2-methyl-3-(pyrrolidin-3-ylmethyl)imidazol-4-one
CID 10028237
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one
CID 10054547
1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]-N-methyl-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 10077496
3-[1-[2-(4-Fluorophenyl)ethyl]piperidin-4-yl]-2-methyl-5,5-diphenylimidazol-4-one
CID 10257420
5,5-Bis(4-fluorophenyl)-2-methyl-3-(piperidin-4-ylmethyl)imidazol-4-one
CID 10387394
4-[(1S)-3-[[(1R)-1-(5-fluoro-2,3-dihydroimidazo[1,2-a]pyridin-2-yl)ethyl]amino]cyclopentyl]-N-piperidin-4-ylbenzamide
CID 69902565
(2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
CID 70308489
(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 88990804
N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide
CID 89202831
1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone
CID 89209596

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one (CID 142917311) is 3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one is CCC1(c2ccc(F)cc2)N=C(C)N(CCCN2CCC(C3=CC=C4NC=NC4C3)CC2)C1=O.
What is the InChIKey of 3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is FQXDLAKIPNNDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O/c1-3-27(22-6-8-23(28)9-7-22)26(34)33(19(2)31-27)14-4-13-32-15-11-20(12-16-32)21-5-10-24-25(17-21)30-18-29-24/h5-10,18,20,25H,3-4,11-17H2,1-2H3,(H,29,30).
What are the key properties of 3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 463.60 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 142917311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).