(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

C22H22F2N4O6 — CID 178064953

IUPAC(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
SMILESC[C@H](O)COc1cc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)ncn1
InChIInChI=1S/C22H22F2N4O6/c1-14(29)12-32-19-11-16(25-13-26-19)21(31)28-8-6-27(7-9-28)20(30)5-3-15-2-4-17-18(10-15)34-22(23,24)33-17/h2-5,10-11,13-14,29H,6-9,12H2,1H3/b5-3+/t14-/m0/s1
InChIKeyOZGUGWHWEQGXFM-KQIUPUNMSA-N
MW476.44 g/mol
LogP1.56
Rot. Bonds6

About (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

(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 (PubChem CID 178064953) 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-[6-[(2S)-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-[6-[(2S)-2-hydroxypropoxy]pyrimidine-4-carbonyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID178064953
Molecular FormulaC22H22F2N4O6
Molecular Weight476.44 g/mol
Exact Mass476.15
IUPAC Name(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
SMILESC[C@H](O)COc1cc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)ncn1
InChIInChI=1S/C22H22F2N4O6/c1-14(29)12-32-19-11-16(25-13-26-19)21(31)28-8-6-27(7-9-28)20(30)5-3-15-2-4-17-18(10-15)34-22(23,24)33-17/h2-5,10-11,13-14,29H,6-9,12H2,1H3/b5-3+/t14-/m0/s1
InChIKeyOZGUGWHWEQGXFM-KQIUPUNMSA-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](O)COc1cc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)ncn1.
What is the InChIKey of (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?
The InChIKey is OZGUGWHWEQGXFM-KQIUPUNMSA-N. The full InChI is InChI=1S/C22H22F2N4O6/c1-14(29)12-32-19-11-16(25-13-26-19)21(31)28-8-6-27(7-9-28)20(30)5-3-15-2-4-17-18(10-15)34-22(23,24)33-17/h2-5,10-11,13-14,29H,6-9,12H2,1H3/b5-3+/t14-/m0/s1.
What are the key properties of (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?
(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 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-[6-[(2S)-2-hydroxypropoxy]pyrimidine-4-carbonyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178064953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).