1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one

C30H30F2N2O3 — CID 54234424

IUPAC1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one
SMILESCOc1ccc(C=CC=CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C30H30F2N2O3/c1-36-27-16-11-22(28(21-27)37-2)5-3-4-6-29(35)33-17-19-34(20-18-33)30(23-7-12-25(31)13-8-23)24-9-14-26(32)15-10-24/h3-16,21,30H,17-20H2,1-2H3
InChIKeyQLNSLJKZSXNGPT-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.49
Rot. Bonds8

About 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one (PubChem CID 54234424) has the molecular formula C30H30F2N2O3 and a molecular weight of 504.58 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one
PubChem CID54234424
Molecular FormulaC30H30F2N2O3
Molecular Weight504.58 g/mol
Exact Mass504.22
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one
SMILESCOc1ccc(C=CC=CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C30H30F2N2O3/c1-36-27-16-11-22(28(21-27)37-2)5-3-4-6-29(35)33-17-19-34(20-18-33)30(23-7-12-25(31)13-8-23)24-9-14-26(32)15-10-24/h3-16,21,30H,17-20H2,1-2H3
InChIKeyQLNSLJKZSXNGPT-UHFFFAOYSA-N
XLogP5.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;hydrochloride
CID 67932513
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid
CID 70055349
(2E,4E)-5-(4-tert-butyl-2-methoxyphenyl)-1-[4-[(2E,4E)-5-(4-tert-butyl-2-methoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]penta-2,4-dien-1-one
CID 22609542
1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate
CID 53428072
(2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one
CID 15546354
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349
1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride
CID 21154125
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
(2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 73389413
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 171346732

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one (CID 54234424) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one is COc1ccc(C=CC=CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1.
What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one?
The InChIKey is QLNSLJKZSXNGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O3/c1-36-27-16-11-22(28(21-27)37-2)5-3-4-6-29(35)33-17-19-34(20-18-33)30(23-7-12-25(31)13-8-23)24-9-14-26(32)15-10-24/h3-16,21,30H,17-20H2,1-2H3.
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one?
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one has a molecular weight of 504.58 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one is sourced from PubChem (CID 54234424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).