1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one

C33H30ClFN4O — CID 5081170

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CC(c1ccccc1F)c1cnc2ccc(Cl)cn12)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H30ClFN4O/c34-26-15-16-31-36-22-30(39(31)23-26)28(27-13-7-8-14-29(27)35)21-32(40)37-17-19-38(20-18-37)33(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-16,22-23,28,33H,17-21H2
InChIKeyLTVJGBSIFVDPOP-UHFFFAOYSA-N
MW553.08 g/mol
LogP6.58
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one

1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one (PubChem CID 5081170) has the molecular formula C33H30ClFN4O and a molecular weight of 553.08 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one
PubChem CID5081170
Molecular FormulaC33H30ClFN4O
Molecular Weight553.08 g/mol
Exact Mass552.21
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CC(c1ccccc1F)c1cnc2ccc(Cl)cn12)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H30ClFN4O/c34-26-15-16-31-36-22-30(39(31)23-26)28(27-13-7-8-14-29(27)35)21-32(40)37-17-19-38(20-18-37)33(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-16,22-23,28,33H,17-21H2
InChIKeyLTVJGBSIFVDPOP-UHFFFAOYSA-N
XLogP6.58
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.08
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)-1-piperidin-1-ylpropan-1-one
CID 42783692
1-(4-benzylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 4280472
3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-phenyl-1-piperidin-1-ylpropan-1-one
CID 42783664
1-(4-benzhydrylpiperazin-1-yl)-3-imidazo[1,2-a]pyridin-3-yl-3-phenylpropan-1-one
CID 5058665
1-(4-benzylpiperidin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-phenylpropan-1-one
CID 4227777
3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 42783658
3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 42783669
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-fluorophenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one
CID 4532247
3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 4568629
3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-1-one
CID 42783657
1-(4-benzylpiperazin-1-yl)-3-(2-fluorophenyl)-3-(7-methylimidazo[1,2-a]pyridin-3-yl)propan-1-one
CID 4575528
3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)propan-1-one
CID 4191341

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one (CID 5081170) is 1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one is O=C(CC(c1ccccc1F)c1cnc2ccc(Cl)cn12)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one?
The InChIKey is LTVJGBSIFVDPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN4O/c34-26-15-16-31-36-22-30(39(31)23-26)28(27-13-7-8-14-29(27)35)21-32(40)37-17-19-38(20-18-37)33(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-16,22-23,28,33H,17-21H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one has a molecular weight of 553.08 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 5081170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).