(E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide

C21H18F3NO2 — CID 56507126

IUPAC(E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide
SMILESC#CCOc1ccc(CCNC(=O)/C=C(\c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO2/c1-2-14-27-18-10-8-16(9-11-18)12-13-25-20(26)15-19(21(22,23)24)17-6-4-3-5-7-17/h1,3-11,15H,12-14H2,(H,25,26)/b19-15+
InChIKeyVAQRQCPURSXVBB-XDJHFCHBSA-N
MW373.37 g/mol
LogP4.00
Rot. Bonds7

About (E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide

(E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide (PubChem CID 56507126) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide
PubChem CID56507126
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name(E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide
SMILESC#CCOc1ccc(CCNC(=O)/C=C(\c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO2/c1-2-14-27-18-10-8-16(9-11-18)12-13-25-20(26)15-19(21(22,23)24)17-6-4-3-5-7-17/h1,3-11,15H,12-14H2,(H,25,26)/b19-15+
InChIKeyVAQRQCPURSXVBB-XDJHFCHBSA-N
XLogP4.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-quinolin-4-ylprop-2-enamide
CID 86967679
2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111134841
4-(4-fluorophenoxy)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 86874580
2-phenyl-N-[(4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 2235790
5-(2-fluorophenyl)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]furan-2-carboxamide
CID 47083758
1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86962670
2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide
CID 86945247
3-cyclopentyl-2-methyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 86950147
1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea
CID 86875434
(2R)-2-ethoxy-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 94814042
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875421
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 47085432

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide?
The IUPAC name of (E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide (CID 56507126) is (E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide?
The canonical SMILES for (E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide is C#CCOc1ccc(CCNC(=O)/C=C(\c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide?
The InChIKey is VAQRQCPURSXVBB-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-2-14-27-18-10-8-16(9-11-18)12-13-25-20(26)15-19(21(22,23)24)17-6-4-3-5-7-17/h1,3-11,15H,12-14H2,(H,25,26)/b19-15+.
What are the key properties of (E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide?
(E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide has a molecular weight of 373.37 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide is sourced from PubChem (CID 56507126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).