1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

C20H24ClF3N4O3 — CID 86279951

IUPAC1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C(F)(F)F)c(Cl)cc3OC)CC2)C1
InChIInChI=1S/C20H24ClF3N4O3/c1-3-18(29)28-11-13(12-28)26-4-6-27(7-5-26)19(30)10-25-16-8-14(20(22,23)24)15(21)9-17(16)31-2/h3,8-9,13,25H,1,4-7,10-12H2,2H3
InChIKeyLIFLNRABFIEWHB-UHFFFAOYSA-N
MW460.88 g/mol
LogP2.32
Rot. Bonds6

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

1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 86279951) 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-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID86279951
Molecular FormulaC20H24ClF3N4O3
Molecular Weight460.88 g/mol
Exact Mass460.15
IUPAC Name1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C(F)(F)F)c(Cl)cc3OC)CC2)C1
InChIInChI=1S/C20H24ClF3N4O3/c1-3-18(29)28-11-13(12-28)26-4-6-27(7-5-26)19(30)10-25-16-8-14(20(22,23)24)15(21)9-17(16)31-2/h3,8-9,13,25H,1,4-7,10-12H2,2H3
InChIKeyLIFLNRABFIEWHB-UHFFFAOYSA-N
XLogP2.32
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)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-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C(F)(F)F)c(Cl)cc3OC)CC2)C1.
What is the InChIKey of 1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is LIFLNRABFIEWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N4O3/c1-3-18(29)28-11-13(12-28)26-4-6-27(7-5-26)19(30)10-25-16-8-14(20(22,23)24)15(21)9-17(16)31-2/h3,8-9,13,25H,1,4-7,10-12H2,2H3.
What are the key properties of 1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 460.88 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86279951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).