(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

C19H20ClF3N2O3 — CID 78771268

IUPAC(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H20ClF3N2O3/c20-15-5-4-14(19(21,22)23)12-13(15)3-6-17(26)24-7-9-25(10-8-24)18(27)16-2-1-11-28-16/h3-6,12,16H,1-2,7-11H2/b6-3+
InChIKeyQEOFFROBUSZTDI-ZZXKWVIFSA-N
MW416.83 g/mol
LogP3.22
Rot. Bonds3

About (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 78771268) has the molecular formula C19H20ClF3N2O3 and a molecular weight of 416.83 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID78771268
Molecular FormulaC19H20ClF3N2O3
Molecular Weight416.83 g/mol
Exact Mass416.11
IUPAC Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H20ClF3N2O3/c20-15-5-4-14(19(21,22)23)12-13(15)3-6-17(26)24-7-9-25(10-8-24)18(27)16-2-1-11-28-16/h3-6,12,16H,1-2,7-11H2/b6-3+
InChIKeyQEOFFROBUSZTDI-ZZXKWVIFSA-N
XLogP3.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 4827545
[(2S)-oxolan-2-yl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 7346665
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 110886913
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 55330104
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 51968428
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 55344290
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971476
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247457
(E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid
CID 43402234
4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1312416
oxolan-2-yl-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 171996126

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 78771268) is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QEOFFROBUSZTDI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H20ClF3N2O3/c20-15-5-4-14(19(21,22)23)12-13(15)3-6-17(26)24-7-9-25(10-8-24)18(27)16-2-1-11-28-16/h3-6,12,16H,1-2,7-11H2/b6-3+.
What are the key properties of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 416.83 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 78771268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).