[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C19H22F3NO3 — CID 2571455

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCC1CCCCC1
InChIInChI=1S/C19H22F3NO3/c20-19(21,22)16-8-4-7-14(11-16)9-10-18(25)26-13-17(24)23-12-15-5-2-1-3-6-15/h4,7-11,15H,1-3,5-6,12-13H2,(H,23,24)/b10-9+
InChIKeyHVPZXOCTVRALCW-MDZDMXLPSA-N
MW369.38 g/mol
LogP3.96
Rot. Bonds6

About [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 2571455) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID2571455
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCC1CCCCC1
InChIInChI=1S/C19H22F3NO3/c20-19(21,22)16-8-4-7-14(11-16)9-10-18(25)26-13-17(24)23-12-15-5-2-1-3-6-15/h4,7-11,15H,1-3,5-6,12-13H2,(H,23,24)/b10-9+
InChIKeyHVPZXOCTVRALCW-MDZDMXLPSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613278
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 9020017
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 26752400
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29155171
[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4157005
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 16595965
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2364521
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2364518
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29141588
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212584
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29142790

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 2571455) is [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is HVPZXOCTVRALCW-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H22F3NO3/c20-19(21,22)16-8-4-7-14(11-16)9-10-18(25)26-13-17(24)23-12-15-5-2-1-3-6-15/h4,7-11,15H,1-3,5-6,12-13H2,(H,23,24)/b10-9+.
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 369.38 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2571455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).