(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C20H27F3N2O4 — CID 176734230

IUPAC(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOCCN(CCOCC)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N2O4/c1-3-28-13-11-25(12-14-29-4-2)19(27)15-24-18(26)10-7-16-5-8-17(9-6-16)20(21,22)23/h5-10H,3-4,11-15H2,1-2H3,(H,24,26)/b10-7+
InChIKeyYAERWHIGIPZVHA-JXMROGBWSA-N
MW416.44 g/mol
LogP2.74
Rot. Bonds12

About (E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734230) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is (E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734230
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOCCN(CCOCC)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N2O4/c1-3-28-13-11-25(12-14-29-4-2)19(27)15-24-18(26)10-7-16-5-8-17(9-6-16)20(21,22)23/h5-10H,3-4,11-15H2,1-2H3,(H,24,26)/b10-7+
InChIKeyYAERWHIGIPZVHA-JXMROGBWSA-N
XLogP2.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 172549881
(E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734272
(E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734274
(E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734300
(E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734373
(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761354
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 154420717
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734230) is (E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCOCCN(CCOCC)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is YAERWHIGIPZVHA-JXMROGBWSA-N. The full InChI is InChI=1S/C20H27F3N2O4/c1-3-28-13-11-25(12-14-29-4-2)19(27)15-24-18(26)10-7-16-5-8-17(9-6-16)20(21,22)23/h5-10H,3-4,11-15H2,1-2H3,(H,24,26)/b10-7+.
What are the key properties of (E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 416.44 g/mol, XLogP of 2.74, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).