(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone

C20H19F2N3O3 — CID 172550048

IUPAC(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OC(F)(F)O2)N1CCN(C/C=C/c2cccnc2)CC1
InChIInChI=1S/C20H19F2N3O3/c21-20(22)27-17-6-5-16(13-18(17)28-20)19(26)25-11-9-24(10-12-25)8-2-4-15-3-1-7-23-14-15/h1-7,13-14H,8-12H2/b4-2+
InChIKeyOJMXSHHCSVVWMS-DUXPYHPUSA-N
MW387.39 g/mol
LogP2.87
Rot. Bonds4

About (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone

(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 172550048) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID172550048
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OC(F)(F)O2)N1CCN(C/C=C/c2cccnc2)CC1
InChIInChI=1S/C20H19F2N3O3/c21-20(22)27-17-6-5-16(13-18(17)28-20)19(26)25-11-9-24(10-12-25)8-2-4-15-3-1-7-23-14-15/h1-7,13-14H,8-12H2/b4-2+
InChIKeyOJMXSHHCSVVWMS-DUXPYHPUSA-N
XLogP2.87
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 2058853
[4-(3-phenylprop-2-enyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 755491
(E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 170271654
[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 138807579
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
(3,4-dichlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1221734
naphthalen-2-yl-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3958448
(3,4-dihydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 113199241
(3-hydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78785217
(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1227467
(2,6-dichloro-4-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78768431
(4-amino-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 110854677

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone (CID 172550048) is (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OC(F)(F)O2)N1CCN(C/C=C/c2cccnc2)CC1.
What is the InChIKey of (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is OJMXSHHCSVVWMS-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c21-20(22)27-17-6-5-16(13-18(17)28-20)19(26)25-11-9-24(10-12-25)8-2-4-15-3-1-7-23-14-15/h1-7,13-14H,8-12H2/b4-2+.
What are the key properties of (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone?
(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 387.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 172550048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).