4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

C29H31FN4O — CID 12891552

IUPAC4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(Nc2nc3ccccc3n2Cc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H31FN4O/c30-24-14-12-23(13-15-24)28(35)11-6-18-33-19-16-25(17-20-33)31-29-32-26-9-4-5-10-27(26)34(29)21-22-7-2-1-3-8-22/h1-5,7-10,12-15,25H,6,11,16-21H2,(H,31,32)
InChIKeyVUIYAEMBKPDJIU-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.76
Rot. Bonds9

About 4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 12891552) has the molecular formula C29H31FN4O and a molecular weight of 470.59 g/mol. Its IUPAC name is 4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID12891552
Molecular FormulaC29H31FN4O
Molecular Weight470.59 g/mol
Exact Mass470.25
IUPAC Name4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(Nc2nc3ccccc3n2Cc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H31FN4O/c30-24-14-12-23(13-15-24)28(35)11-6-18-33-19-16-25(17-20-33)31-29-32-26-9-4-5-10-27(26)34(29)21-22-7-2-1-3-8-22/h1-5,7-10,12-15,25H,6,11,16-21H2,(H,31,32)
InChIKeyVUIYAEMBKPDJIU-UHFFFAOYSA-N
XLogP5.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one with MolForge

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Related Compounds

1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one
CID 12891588
N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride
CID 156621011
N-[1-(3-aminopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891742
1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260440
N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891570
[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 164611895
1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine
CID 12891548
1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea
CID 88609606
1-ethyl-4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]tetrazol-5-one
CID 12891603
1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one
CID 19800499
4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]cyclohexan-1-ol
CID 71649355
(E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid
CID 67908825

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 12891552) is 4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCC(Nc2nc3ccccc3n2Cc2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is VUIYAEMBKPDJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O/c30-24-14-12-23(13-15-24)28(35)11-6-18-33-19-16-25(17-20-33)31-29-32-26-9-4-5-10-27(26)34(29)21-22-7-2-1-3-8-22/h1-5,7-10,12-15,25H,6,11,16-21H2,(H,31,32).
What are the key properties of 4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 470.59 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 12891552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).