methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

C17H16ClF3N2O4 — CID 43011914

IUPACmethyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H16ClF3N2O4/c1-27-15(25)9-13-16(26)22-6-7-23(13)14(24)5-3-10-2-4-12(18)11(8-10)17(19,20)21/h2-5,8,13H,6-7,9H2,1H3,(H,22,26)/b5-3+
InChIKeyMECIYGXHETYZDH-HWKANZROSA-N
MW404.77 g/mol
LogP2.26
Rot. Bonds4

About methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 43011914) has the molecular formula C17H16ClF3N2O4 and a molecular weight of 404.77 g/mol. Its IUPAC name is methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID43011914
Molecular FormulaC17H16ClF3N2O4
Molecular Weight404.77 g/mol
Exact Mass404.08
IUPAC Namemethyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H16ClF3N2O4/c1-27-15(25)9-13-16(26)22-6-7-23(13)14(24)5-3-10-2-4-12(18)11(8-10)17(19,20)21/h2-5,8,13H,6-7,9H2,1H3,(H,22,26)/b5-3+
InChIKeyMECIYGXHETYZDH-HWKANZROSA-N
XLogP2.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.77
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (CID 43011914) is methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is MECIYGXHETYZDH-HWKANZROSA-N. The full InChI is InChI=1S/C17H16ClF3N2O4/c1-27-15(25)9-13-16(26)22-6-7-23(13)14(24)5-3-10-2-4-12(18)11(8-10)17(19,20)21/h2-5,8,13H,6-7,9H2,1H3,(H,22,26)/b5-3+.
What are the key properties of methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 404.77 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 43011914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).