(E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

C17H15BrF3N3O2 — CID 26661653

IUPAC(E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)o1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H15BrF3N3O2/c18-14-4-2-13(26-14)3-6-16(25)24-9-7-23(8-10-24)15-5-1-12(11-22-15)17(19,20)21/h1-6,11H,7-10H2/b6-3+
InChIKeyWIERGFZMADOMKY-ZZXKWVIFSA-N
MW430.22 g/mol
LogP3.82
Rot. Bonds3

About (E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 26661653) has the molecular formula C17H15BrF3N3O2 and a molecular weight of 430.22 g/mol. Its IUPAC name is (E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID26661653
Molecular FormulaC17H15BrF3N3O2
Molecular Weight430.22 g/mol
Exact Mass429.03
IUPAC Name(E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)o1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H15BrF3N3O2/c18-14-4-2-13(26-14)3-6-16(25)24-9-7-23(8-10-24)15-5-1-12(11-22-15)17(19,20)21/h1-6,11H,7-10H2/b6-3+
InChIKeyWIERGFZMADOMKY-ZZXKWVIFSA-N
XLogP3.82
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.22
LogP ≤ 53.82
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

(E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 26900143
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 8504187
methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate
CID 146099466
(E)-3-(3-nitrophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 26900180
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 4530139
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
CID 71547228
6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridin-3-amine
CID 2741603
3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 38559713

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (CID 26661653) is (E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)o1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WIERGFZMADOMKY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H15BrF3N3O2/c18-14-4-2-13(26-14)3-6-16(25)24-9-7-23(8-10-24)15-5-1-12(11-22-15)17(19,20)21/h1-6,11H,7-10H2/b6-3+.
What are the key properties of (E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 430.22 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromofuran-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26661653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).