(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one

C20H18F2N4O5 — CID 169494480

IUPAC(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ncc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)cn1
InChIInChI=1S/C20H18F2N4O5/c1-29-19-23-11-14(12-24-19)18(28)26-8-6-25(7-9-26)17(27)5-3-13-2-4-15-16(10-13)31-20(21,22)30-15/h2-5,10-12H,6-9H2,1H3/b5-3+
InChIKeyVLODLHKKDGGSJO-HWKANZROSA-N
MW432.38 g/mol
LogP1.80
Rot. Bonds4

About (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 169494480) has the molecular formula C20H18F2N4O5 and a molecular weight of 432.38 g/mol. Its IUPAC name is (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID169494480
Molecular FormulaC20H18F2N4O5
Molecular Weight432.38 g/mol
Exact Mass432.12
IUPAC Name(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ncc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)cn1
InChIInChI=1S/C20H18F2N4O5/c1-29-19-23-11-14(12-24-19)18(28)26-8-6-25(7-9-26)17(27)5-3-13-2-4-15-16(10-13)31-20(21,22)30-15/h2-5,10-12H,6-9H2,1H3/b5-3+
InChIKeyVLODLHKKDGGSJO-HWKANZROSA-N
XLogP1.80
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 170271654
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-[2-[(2R)-2-hydroxypropoxy]pyrimidine-4-carbonyl]piperazin-1-yl]prop-2-en-1-one
CID 178064956
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-[6-[(2S,3R)-3-hydroxybutan-2-yl]oxypyrimidine-4-carbonyl]piperazin-1-yl]prop-2-en-1-one
CID 178064949
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-[6-[(2S)-2-hydroxypropoxy]pyrimidine-4-carbonyl]piperazin-1-yl]prop-2-en-1-one
CID 178064953
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide
CID 144684060
(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 170156184
(E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one
CID 170156466
(E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 33173404
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 119065113
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 169494480) is (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one is COc1ncc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)cn1.
What is the InChIKey of (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VLODLHKKDGGSJO-HWKANZROSA-N. The full InChI is InChI=1S/C20H18F2N4O5/c1-29-19-23-11-14(12-24-19)18(28)26-8-6-25(7-9-26)17(27)5-3-13-2-4-15-16(10-13)31-20(21,22)30-15/h2-5,10-12H,6-9H2,1H3/b5-3+.
What are the key properties of (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 432.38 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169494480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).