3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

C29H28F2N2O5 — CID 15230543

IUPAC3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(C(=O)N2CCN(C(=O)C=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C29H28F2N2O5/c1-36-25-16-21(17-26(37-2)28(25)38-3)29(35)33-14-12-32(13-15-33)27(34)18-24(19-4-8-22(30)9-5-19)20-6-10-23(31)11-7-20/h4-11,16-18H,12-15H2,1-3H3
InChIKeyKBHJSXPACBJUPJ-UHFFFAOYSA-N
MW522.55 g/mol
LogP4.41
Rot. Bonds7

About 3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 15230543) has the molecular formula C29H28F2N2O5 and a molecular weight of 522.55 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID15230543
Molecular FormulaC29H28F2N2O5
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Name3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(C(=O)N2CCN(C(=O)C=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C29H28F2N2O5/c1-36-25-16-21(17-26(37-2)28(25)38-3)29(35)33-14-12-32(13-15-33)27(34)18-24(19-4-8-22(30)9-5-19)20-6-10-23(31)11-7-20/h4-11,16-18H,12-15H2,1-3H3
InChIKeyKBHJSXPACBJUPJ-UHFFFAOYSA-N
XLogP4.41
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 67731504
3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421626
(E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 67731425
(E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421610
(Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421547
(E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421663
3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 54300365
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 15230543) is 3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is COc1cc(C(=O)N2CCN(C(=O)C=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KBHJSXPACBJUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O5/c1-36-25-16-21(17-26(37-2)28(25)38-3)29(35)33-14-12-32(13-15-33)27(34)18-24(19-4-8-22(30)9-5-19)20-6-10-23(31)11-7-20/h4-11,16-18H,12-15H2,1-3H3.
What are the key properties of 3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 522.55 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 15230543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).