(2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide

C22H21F2NO4 — CID 22660983

IUPAC(2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide
SMILESCN(C(=O)/C=C1\OC(C)(C)OC1=O)C(Cc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H21F2NO4/c1-22(2)28-19(21(27)29-22)13-20(26)25(3)18(15-6-10-17(24)11-7-15)12-14-4-8-16(23)9-5-14/h4-11,13,18H,12H2,1-3H3/b19-13-
InChIKeyARTBOBLSYGQZEN-UYRXBGFRSA-N
MW401.41 g/mol
LogP3.90
Rot. Bonds5

About (2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide

(2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide (PubChem CID 22660983) has the molecular formula C22H21F2NO4 and a molecular weight of 401.41 g/mol. Its IUPAC name is (2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide
PubChem CID22660983
Molecular FormulaC22H21F2NO4
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name(2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide
SMILESCN(C(=O)/C=C1\OC(C)(C)OC1=O)C(Cc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H21F2NO4/c1-22(2)28-19(21(27)29-22)13-20(26)25(3)18(15-6-10-17(24)11-7-15)12-14-4-8-16(23)9-5-14/h4-11,13,18H,12H2,1-3H3/b19-13-
InChIKeyARTBOBLSYGQZEN-UYRXBGFRSA-N
XLogP3.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
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 (2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide?
The IUPAC name of (2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide (CID 22660983) is (2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide.
What is the SMILES notation for (2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide?
The canonical SMILES for (2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide is CN(C(=O)/C=C1\OC(C)(C)OC1=O)C(Cc1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide?
The InChIKey is ARTBOBLSYGQZEN-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H21F2NO4/c1-22(2)28-19(21(27)29-22)13-20(26)25(3)18(15-6-10-17(24)11-7-15)12-14-4-8-16(23)9-5-14/h4-11,13,18H,12H2,1-3H3/b19-13-.
What are the key properties of (2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide?
(2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide has a molecular weight of 401.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[1,2-bis(4-fluorophenyl)ethyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide is sourced from PubChem (CID 22660983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).