5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

C26H24F2N2O4 — CID 155279254

IUPAC5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H24F2N2O4/c1-16-14-22(31)25(33)23(32)15-21(16)26(34)30-12-10-29(11-13-30)24(17-2-6-19(27)7-3-17)18-4-8-20(28)9-5-18/h2-9,14-15,24H,10-13H2,1H3,(H2,31,32,33)
InChIKeyWPZGAVOJRKOXQW-UHFFFAOYSA-N
MW466.48 g/mol
LogP3.59
Rot. Bonds4

About 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 155279254) has the molecular formula C26H24F2N2O4 and a molecular weight of 466.48 g/mol. Its IUPAC name is 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID155279254
Molecular FormulaC26H24F2N2O4
Molecular Weight466.48 g/mol
Exact Mass466.17
IUPAC Name5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H24F2N2O4/c1-16-14-22(31)25(33)23(32)15-21(16)26(34)30-12-10-29(11-13-30)24(17-2-6-19(27)7-3-17)18-4-8-20(28)9-5-18/h2-9,14-15,24H,10-13H2,1H3,(H2,31,32,33)
InChIKeyWPZGAVOJRKOXQW-UHFFFAOYSA-N
XLogP3.59
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (CID 155279254) is 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is Cc1cc(=O)c(O)c(O)cc1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is WPZGAVOJRKOXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O4/c1-16-14-22(31)25(33)23(32)15-21(16)26(34)30-12-10-29(11-13-30)24(17-2-6-19(27)7-3-17)18-4-8-20(28)9-5-18/h2-9,14-15,24H,10-13H2,1H3,(H2,31,32,33).
What are the key properties of 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 466.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 155279254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).