(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

C23H24F2N4O6 — CID 178064949

IUPAC(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
SMILESC[C@H](Oc1cc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)ncn1)[C@@H](C)O
InChIInChI=1S/C23H24F2N4O6/c1-14(30)15(2)33-20-12-17(26-13-27-20)22(32)29-9-7-28(8-10-29)21(31)6-4-16-3-5-18-19(11-16)35-23(24,25)34-18/h3-6,11-15,30H,7-10H2,1-2H3/b6-4+/t14-,15+/m1/s1
InChIKeyNWXFNHQWUYSITP-WBNAFJIESA-N
MW490.46 g/mol
LogP1.94
Rot. Bonds6

About (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

(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 (PubChem CID 178064949) has the molecular formula C23H24F2N4O6 and a molecular weight of 490.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178064949
Molecular FormulaC23H24F2N4O6
Molecular Weight490.46 g/mol
Exact Mass490.17
IUPAC Name(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
SMILESC[C@H](Oc1cc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)ncn1)[C@@H](C)O
InChIInChI=1S/C23H24F2N4O6/c1-14(30)15(2)33-20-12-17(26-13-27-20)22(32)29-9-7-28(8-10-29)21(31)6-4-16-3-5-18-19(11-16)35-23(24,25)34-18/h3-6,11-15,30H,7-10H2,1-2H3/b6-4+/t14-,15+/m1/s1
InChIKeyNWXFNHQWUYSITP-WBNAFJIESA-N
XLogP1.94
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 51.94
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,3R)-3-hydroxybutan-2-yl]oxypyrimidine-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,3R)-3-hydroxybutan-2-yl]oxypyrimidine-4-carbonyl]piperazin-1-yl]prop-2-en-1-one (CID 178064949) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Oc1cc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)ncn1)[C@@H](C)O.
What is the InChIKey of (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?
The InChIKey is NWXFNHQWUYSITP-WBNAFJIESA-N. The full InChI is InChI=1S/C23H24F2N4O6/c1-14(30)15(2)33-20-12-17(26-13-27-20)22(32)29-9-7-28(8-10-29)21(31)6-4-16-3-5-18-19(11-16)35-23(24,25)34-18/h3-6,11-15,30H,7-10H2,1-2H3/b6-4+/t14-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.46 g/mol, XLogP of 1.94, 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,3R)-3-hydroxybutan-2-yl]oxypyrimidine-4-carbonyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178064949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).