2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C27H25ClFN5O — CID 71598622

IUPAC2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCN(c4ccccn4)CC3)n2)ccc1Cl
InChIInChI=1S/C27H25ClFN5O/c1-19-16-20(5-10-23(19)28)24-18-34(22-8-6-21(29)7-9-22)26(31-24)17-27(35)33-14-12-32(13-15-33)25-4-2-3-11-30-25/h2-11,16,18H,12-15,17H2,1H3
InChIKeySYEQWHYQRYKVAW-UHFFFAOYSA-N
MW489.98 g/mol
LogP4.93
Rot. Bonds5

About 2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 71598622) has the molecular formula C27H25ClFN5O and a molecular weight of 489.98 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID71598622
Molecular FormulaC27H25ClFN5O
Molecular Weight489.98 g/mol
Exact Mass489.17
IUPAC Name2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCN(c4ccccn4)CC3)n2)ccc1Cl
InChIInChI=1S/C27H25ClFN5O/c1-19-16-20(5-10-23(19)28)24-18-34(22-8-6-21(29)7-9-22)26(31-24)17-27(35)33-14-12-32(13-15-33)25-4-2-3-11-30-25/h2-11,16,18H,12-15,17H2,1H3
InChIKeySYEQWHYQRYKVAW-UHFFFAOYSA-N
XLogP4.93
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 71598622) is 2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is Cc1cc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCN(c4ccccn4)CC3)n2)ccc1Cl.
What is the InChIKey of 2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is SYEQWHYQRYKVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O/c1-19-16-20(5-10-23(19)28)24-18-34(22-8-6-21(29)7-9-22)26(31-24)17-27(35)33-14-12-32(13-15-33)25-4-2-3-11-30-25/h2-11,16,18H,12-15,17H2,1H3.
What are the key properties of 2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 489.98 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 71598622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).