1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

C20H24ClF3N4O3 — CID 90460824

IUPAC1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(CC(F)(F)F)c(Cl)cc3O)CC2)C1
InChIInChI=1S/C20H24ClF3N4O3/c1-2-18(30)28-11-14(12-28)26-3-5-27(6-4-26)19(31)10-25-16-7-13(9-20(22,23)24)15(21)8-17(16)29/h2,7-8,14,25,29H,1,3-6,9-12H2
InChIKeyQFHRWGXVGJGYOC-UHFFFAOYSA-N
MW460.88 g/mol
LogP2.10
Rot. Bonds6

About 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 90460824) has the molecular formula C20H24ClF3N4O3 and a molecular weight of 460.88 g/mol. Its IUPAC name is 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID90460824
Molecular FormulaC20H24ClF3N4O3
Molecular Weight460.88 g/mol
Exact Mass460.15
IUPAC Name1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(CC(F)(F)F)c(Cl)cc3O)CC2)C1
InChIInChI=1S/C20H24ClF3N4O3/c1-2-18(30)28-11-14(12-28)26-3-5-27(6-4-26)19(31)10-25-16-7-13(9-20(22,23)24)15(21)8-17(16)29/h2,7-8,14,25,29H,1,3-6,9-12H2
InChIKeyQFHRWGXVGJGYOC-UHFFFAOYSA-N
XLogP2.10
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279885
1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341122
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279165
1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279951
(2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 86279230
(2R)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 86279231
1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279887
1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 145284869
1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride
CID 131734446
1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341810
N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide
CID 86278958
3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde
CID 155208711

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 90460824) is 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(CC(F)(F)F)c(Cl)cc3O)CC2)C1.
What is the InChIKey of 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is QFHRWGXVGJGYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N4O3/c1-2-18(30)28-11-14(12-28)26-3-5-27(6-4-26)19(31)10-25-16-7-13(9-20(22,23)24)15(21)8-17(16)29/h2,7-8,14,25,29H,1,3-6,9-12H2.
What are the key properties of 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 460.88 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90460824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).