1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one

C27H26F2N4O — CID 59178296

IUPAC1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one
SMILESO=C(Cc1nc2ccccc2[nH]1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H26F2N4O/c28-21-9-5-19(6-10-21)27(20-7-11-22(29)12-8-20)33-15-13-32(14-16-33)18-23(34)17-26-30-24-3-1-2-4-25(24)31-26/h1-12,27H,13-18H2,(H,30,31)
InChIKeyKLIFPXAMAQCAHK-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.36
Rot. Bonds7

About 1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one

1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one (PubChem CID 59178296) has the molecular formula C27H26F2N4O and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one
PubChem CID59178296
Molecular FormulaC27H26F2N4O
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one
SMILESO=C(Cc1nc2ccccc2[nH]1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H26F2N4O/c28-21-9-5-19(6-10-21)27(20-7-11-22(29)12-8-20)33-15-13-32(14-16-33)18-23(34)17-26-30-24-3-1-2-4-25(24)31-26/h1-12,27H,13-18H2,(H,30,31)
InChIKeyKLIFPXAMAQCAHK-UHFFFAOYSA-N
XLogP4.36
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one
CID 59178282
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 36850979
2-(1H-benzimidazol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 2393619
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
CID 71780693
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 28628434
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 31615402
2-[[4-[(1R)-1-phenylethyl]piperazin-1-yl]methyl]-1H-benzimidazole
CID 51697276
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 36851040
1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 59178294
4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 91533912
(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-en-1-ol
CID 66917960

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one (CID 59178296) is 1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one is O=C(Cc1nc2ccccc2[nH]1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one?
The InChIKey is KLIFPXAMAQCAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O/c28-21-9-5-19(6-10-21)27(20-7-11-22(29)12-8-20)33-15-13-32(14-16-33)18-23(34)17-26-30-24-3-1-2-4-25(24)31-26/h1-12,27H,13-18H2,(H,30,31).
What are the key properties of 1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one?
1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one has a molecular weight of 460.53 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-one is sourced from PubChem (CID 59178296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).