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

C27H24F2N2O3 — CID 171346732

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H24F2N2O3/c28-22-7-3-20(4-8-22)27(21-5-9-23(29)10-6-21)31-15-13-30(14-16-31)26(32)12-2-19-1-11-24-25(17-19)34-18-33-24/h1-12,17,27H,13-16,18H2/b12-2+
InChIKeyNLMSUFHPQIIBLW-SWGQDTFXSA-N
MW462.50 g/mol
LogP4.64
Rot. Bonds5

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

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 171346732) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID171346732
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H24F2N2O3/c28-22-7-3-20(4-8-22)27(21-5-9-23(29)10-6-21)31-15-13-30(14-16-31)26(32)12-2-19-1-11-24-25(17-19)34-18-33-24/h1-12,17,27H,13-16,18H2/b12-2+
InChIKeyNLMSUFHPQIIBLW-SWGQDTFXSA-N
XLogP4.64
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-2-en-1-one
CID 171357151
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 31793807
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559068
(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one
CID 134044150
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021912
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1311669
(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982287
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 171346732) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NLMSUFHPQIIBLW-SWGQDTFXSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c28-22-7-3-20(4-8-22)27(21-5-9-23(29)10-6-21)31-15-13-30(14-16-31)26(32)12-2-19-1-11-24-25(17-19)34-18-33-24/h1-12,17,27H,13-16,18H2/b12-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 462.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171346732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).