(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

C22H22F2N4O6 — CID 178064956

IUPAC(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
SMILESC[C@@H](O)COc1nccc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)n1
InChIInChI=1S/C22H22F2N4O6/c1-14(29)13-32-21-25-7-6-16(26-21)20(31)28-10-8-27(9-11-28)19(30)5-3-15-2-4-17-18(12-15)34-22(23,24)33-17/h2-7,12,14,29H,8-11,13H2,1H3/b5-3+/t14-/m1/s1
InChIKeyAWIMJFMCLLTSNP-LYKUJDHUSA-N
MW476.44 g/mol
LogP1.56
Rot. Bonds6

About (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

(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 (PubChem CID 178064956) has the molecular formula C22H22F2N4O6 and a molecular weight of 476.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178064956
Molecular FormulaC22H22F2N4O6
Molecular Weight476.44 g/mol
Exact Mass476.15
IUPAC Name(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
SMILESC[C@@H](O)COc1nccc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)n1
InChIInChI=1S/C22H22F2N4O6/c1-14(29)13-32-21-25-7-6-16(26-21)20(31)28-10-8-27(9-11-28)19(30)5-3-15-2-4-17-18(12-15)34-22(23,24)33-17/h2-7,12,14,29H,8-11,13H2,1H3/b5-3+/t14-/m1/s1
InChIKeyAWIMJFMCLLTSNP-LYKUJDHUSA-N
XLogP1.56
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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)-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-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 169494480
(E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 170271654
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 82153475
2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
CID 67776215
[4-(2-hydroxypropyl)piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 56802501
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxymethyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 176989691
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 94760081
(E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 171781232
1-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 103599155

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)COc1nccc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)n1.
What is the InChIKey of (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?
The InChIKey is AWIMJFMCLLTSNP-LYKUJDHUSA-N. The full InChI is InChI=1S/C22H22F2N4O6/c1-14(29)13-32-21-25-7-6-16(26-21)20(31)28-10-8-27(9-11-28)19(30)5-3-15-2-4-17-18(12-15)34-22(23,24)33-17/h2-7,12,14,29H,8-11,13H2,1H3/b5-3+/t14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.44 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(2R)-2-hydroxypropoxy]pyrimidine-4-carbonyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178064956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).