[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone

C26H26F2N2O4 — CID 166897942

IUPAC[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone
SMILESCC1=C(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C=C(O)C(O)C(O)=C1
InChIInChI=1S/C26H26F2N2O4/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/h2-9,14-15,24-25,31-33H,10-13H2,1H3
InChIKeyUTVYBAVQWFZKHM-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.77
Rot. Bonds4

About [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone

[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone (PubChem CID 166897942) has the molecular formula C26H26F2N2O4 and a molecular weight of 468.50 g/mol. Its IUPAC name is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone.

Molecular Properties

Compound Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone
PubChem CID166897942
Molecular FormulaC26H26F2N2O4
Molecular Weight468.50 g/mol
Exact Mass468.19
IUPAC Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone
SMILESCC1=C(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C=C(O)C(O)C(O)=C1
InChIInChI=1S/C26H26F2N2O4/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/h2-9,14-15,24-25,31-33H,10-13H2,1H3
InChIKeyUTVYBAVQWFZKHM-UHFFFAOYSA-N
XLogP3.77
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[Bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 155279254
5-[4-[(4-Fluorophenyl)-(4-methylphenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 164041234
5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide
CID 91498930

Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone?
The IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone (CID 166897942) is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone.
What is the SMILES notation for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone?
The canonical SMILES for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone is CC1=C(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C=C(O)C(O)C(O)=C1.
What is the InChIKey of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone?
The InChIKey is UTVYBAVQWFZKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O4/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/h2-9,14-15,24-25,31-33H,10-13H2,1H3.
What are the key properties of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone?
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone has a molecular weight of 468.50 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone is sourced from PubChem (CID 166897942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).