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

C18H20F3NO4 — CID 167462554

IUPAC[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)NCCO)C(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C18H20F3NO4/c1-12(11-15(24)22-9-10-23)16(25)26-17(7-2-8-17)13-3-5-14(6-4-13)18(19,20)21/h3-6,23H,1-2,7-11H2,(H,22,24)
InChIKeyOJWWTYXYILQEPW-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.68
Rot. Bonds7

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

[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate (PubChem CID 167462554) has the molecular formula C18H20F3NO4 and a molecular weight of 371.36 g/mol. Its IUPAC name is [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate.

Molecular Properties

Compound Name[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate
PubChem CID167462554
Molecular FormulaC18H20F3NO4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Name[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)NCCO)C(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C18H20F3NO4/c1-12(11-15(24)22-9-10-23)16(25)26-17(7-2-8-17)13-3-5-14(6-4-13)18(19,20)21/h3-6,23H,1-2,7-11H2,(H,22,24)
InChIKeyOJWWTYXYILQEPW-UHFFFAOYSA-N
XLogP2.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid
CID 167462540
[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate
CID 167462558
2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid
CID 163274478
4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274431
1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110894292
4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274458
1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate
CID 163274363
2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid
CID 163274480
N-(2-hydroxyethyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide
CID 110487743
4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274469
(3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid
CID 162723625
N-[6-(2-hydroxyethylamino)-6-oxohexyl]-4-(trifluoromethyl)benzamide
CID 151632783

Frequently Asked Questions

What is the IUPAC name of [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate?
The IUPAC name of [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate (CID 167462554) is [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate.
What is the SMILES notation for [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate?
The canonical SMILES for [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate is C=C(CC(=O)NCCO)C(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate?
The InChIKey is OJWWTYXYILQEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4/c1-12(11-15(24)22-9-10-23)16(25)26-17(7-2-8-17)13-3-5-14(6-4-13)18(19,20)21/h3-6,23H,1-2,7-11H2,(H,22,24).
What are the key properties of [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate?
[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate has a molecular weight of 371.36 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate is sourced from PubChem (CID 167462554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).