(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide

C19H19Cl3N2O — CID 7024671

IUPAC(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H](NCCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H19Cl3N2O/c20-19(21,22)18(23-14-13-16-9-5-2-6-10-16)24-17(25)12-11-15-7-3-1-4-8-15/h1-12,18,23H,13-14H2,(H,24,25)/b12-11+/t18-/m1/s1
InChIKeyNFHKAOGAFMLRNQ-IENJSVCTSA-N
MW397.73 g/mol
LogP4.34
Rot. Bonds7

About (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide

(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide (PubChem CID 7024671) has the molecular formula C19H19Cl3N2O and a molecular weight of 397.73 g/mol. Its IUPAC name is (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
PubChem CID7024671
Molecular FormulaC19H19Cl3N2O
Molecular Weight397.73 g/mol
Exact Mass396.06
IUPAC Name(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H](NCCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H19Cl3N2O/c20-19(21,22)18(23-14-13-16-9-5-2-6-10-16)24-17(25)12-11-15-7-3-1-4-8-15/h1-12,18,23H,13-14H2,(H,24,25)/b12-11+/t18-/m1/s1
InChIKeyNFHKAOGAFMLRNQ-IENJSVCTSA-N
XLogP4.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.73
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-phenyl-N-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
CID 21177421
3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide
CID 3096947
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2829977
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
N-[2-(4-fluorophenyl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51165809
methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate
CID 35580368
3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
CID 108573771
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
(Z)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2133230
3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 3700434

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide (CID 7024671) is (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide is O=C(/C=C/c1ccccc1)N[C@@H](NCCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide?
The InChIKey is NFHKAOGAFMLRNQ-IENJSVCTSA-N. The full InChI is InChI=1S/C19H19Cl3N2O/c20-19(21,22)18(23-14-13-16-9-5-2-6-10-16)24-17(25)12-11-15-7-3-1-4-8-15/h1-12,18,23H,13-14H2,(H,24,25)/b12-11+/t18-/m1/s1.
What are the key properties of (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide?
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide has a molecular weight of 397.73 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 7024671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).