[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate

C22H27F3N2O4 — CID 167462558

IUPAC[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate
SMILESC=C(CC(=O)NCCN1CCOCC1)C(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C22H27F3N2O4/c1-16(15-19(28)26-9-10-27-11-13-30-14-12-27)20(29)31-21(7-2-8-21)17-3-5-18(6-4-17)22(23,24)25/h3-6H,1-2,7-15H2,(H,26,28)
InChIKeyGYCMYJIDUUVVNM-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.02
Rot. Bonds8

About [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate

[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate (PubChem CID 167462558) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate
PubChem CID167462558
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate
SMILESC=C(CC(=O)NCCN1CCOCC1)C(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C22H27F3N2O4/c1-16(15-19(28)26-9-10-27-11-13-30-14-12-27)20(29)31-21(7-2-8-21)17-3-5-18(6-4-17)22(23,24)25/h3-6H,1-2,7-15H2,(H,26,28)
InChIKeyGYCMYJIDUUVVNM-UHFFFAOYSA-N
XLogP3.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid
CID 167462540
2-(2-morpholin-4-ylethylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108994837
N-(2-morpholin-4-ylethyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108944086
3-[2-chloro-5-(trifluoromethyl)anilino]-N-(2-morpholin-4-ylethyl)propanamide
CID 109016643
1-N-(2-morpholin-4-ylethyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108973686
1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea
CID 46800433
N-(2-morpholin-4-ylethyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46523127
N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 10091411
N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42751288
3-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-oxopropanamide
CID 108943424
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113073703
1-(2-morpholin-4-ylethyl)-3-(1-phenylcyclobutyl)urea
CID 113216911

Frequently Asked Questions

What is the IUPAC name of [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate?
The IUPAC name of [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate (CID 167462558) is [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate.
What is the SMILES notation for [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate?
The canonical SMILES for [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate is C=C(CC(=O)NCCN1CCOCC1)C(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate?
The InChIKey is GYCMYJIDUUVVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4/c1-16(15-19(28)26-9-10-27-11-13-30-14-12-27)20(29)31-21(7-2-8-21)17-3-5-18(6-4-17)22(23,24)25/h3-6H,1-2,7-15H2,(H,26,28).
What are the key properties of [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate?
[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate has a molecular weight of 440.46 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate is sourced from PubChem (CID 167462558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).