1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

C18H22ClFN4O3 — CID 86279747

IUPAC1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)c(F)cc3O)CC2)C1
InChIInChI=1S/C18H22ClFN4O3/c1-2-17(26)24-10-12(11-24)22-3-5-23(6-4-22)18(27)9-21-15-7-13(19)14(20)8-16(15)25/h2,7-8,12,21,25H,1,3-6,9-11H2
InChIKeyZWTCKWJSPHDGCU-UHFFFAOYSA-N
MW396.85 g/mol
LogP1.14
Rot. Bonds5

About 1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 86279747) has the molecular formula C18H22ClFN4O3 and a molecular weight of 396.85 g/mol. Its IUPAC name is 1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID86279747
Molecular FormulaC18H22ClFN4O3
Molecular Weight396.85 g/mol
Exact Mass396.14
IUPAC Name1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)c(F)cc3O)CC2)C1
InChIInChI=1S/C18H22ClFN4O3/c1-2-17(26)24-10-12(11-24)22-3-5-23(6-4-22)18(27)9-21-15-7-13(19)14(20)8-16(15)25/h2,7-8,12,21,25H,1,3-6,9-11H2
InChIKeyZWTCKWJSPHDGCU-UHFFFAOYSA-N
XLogP1.14
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 86279747) is 1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)c(F)cc3O)CC2)C1.
What is the InChIKey of 1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is ZWTCKWJSPHDGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O3/c1-2-17(26)24-10-12(11-24)22-3-5-23(6-4-22)18(27)9-21-15-7-13(19)14(20)8-16(15)25/h2,7-8,12,21,25H,1,3-6,9-11H2.
What are the key properties of 1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 396.85 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(5-chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86279747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).