(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

C20H24BrF2N3O3 — CID 99150136

IUPAC(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1OC(F)F)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H24BrF2N3O3/c21-16-4-5-17(29-20(22)23)15(13-16)3-6-18(27)26-11-9-24(10-12-26)14-19(28)25-7-1-2-8-25/h3-6,13,20H,1-2,7-12,14H2/b6-3+
InChIKeyKABWYXFQJXQYED-ZZXKWVIFSA-N
MW472.33 g/mol
LogP2.83
Rot. Bonds6

About (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 99150136) has the molecular formula C20H24BrF2N3O3 and a molecular weight of 472.33 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID99150136
Molecular FormulaC20H24BrF2N3O3
Molecular Weight472.33 g/mol
Exact Mass471.10
IUPAC Name(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1OC(F)F)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H24BrF2N3O3/c21-16-4-5-17(29-20(22)23)15(13-16)3-6-18(27)26-11-9-24(10-12-26)14-19(28)25-7-1-2-8-25/h3-6,13,20H,1-2,7-12,14H2/b6-3+
InChIKeyKABWYXFQJXQYED-ZZXKWVIFSA-N
XLogP2.83
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 55440994
3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55911047
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72684452
2-[4-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 134011563
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 102603816
2-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 39627159
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 24669754
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 43041534
(E)-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 78882307
benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46219161
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817426

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (CID 99150136) is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(Br)ccc1OC(F)F)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KABWYXFQJXQYED-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H24BrF2N3O3/c21-16-4-5-17(29-20(22)23)15(13-16)3-6-18(27)26-11-9-24(10-12-26)14-19(28)25-7-1-2-8-25/h3-6,13,20H,1-2,7-12,14H2/b6-3+.
What are the key properties of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 472.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 99150136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).