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

C20H24Cl2F3N5O2 — CID 135341122

IUPAC1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3NCC(F)(F)F)CC2)C1
InChIInChI=1S/C20H24Cl2F3N5O2/c1-2-18(31)30-10-13(11-30)28-3-5-29(6-4-28)19(32)9-26-16-7-14(21)15(22)8-17(16)27-12-20(23,24)25/h2,7-8,13,26-27H,1,3-6,9-12H2
InChIKeyHEDSGIZUVYRPBB-UHFFFAOYSA-N
MW494.35 g/mol
LogP2.92
Rot. Bonds7

About 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

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 (PubChem CID 135341122) has the molecular formula C20H24Cl2F3N5O2 and a molecular weight of 494.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID135341122
Molecular FormulaC20H24Cl2F3N5O2
Molecular Weight494.35 g/mol
Exact Mass493.13
IUPAC Name1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3NCC(F)(F)F)CC2)C1
InChIInChI=1S/C20H24Cl2F3N5O2/c1-2-18(31)30-10-13(11-30)28-3-5-29(6-4-28)19(32)9-26-16-7-14(21)15(22)8-17(16)27-12-20(23,24)25/h2,7-8,13,26-27H,1,3-6,9-12H2
InChIKeyHEDSGIZUVYRPBB-UHFFFAOYSA-N
XLogP2.92
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3NCC(F)(F)F)CC2)C1.
What is the InChIKey of 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?
The InChIKey is HEDSGIZUVYRPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2F3N5O2/c1-2-18(31)30-10-13(11-30)28-3-5-29(6-4-28)19(32)9-26-16-7-14(21)15(22)8-17(16)27-12-20(23,24)25/h2,7-8,13,26-27H,1,3-6,9-12H2.
What are the key properties of 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?
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 has a molecular weight of 494.35 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135341122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).