(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C21H22ClF3N2O — CID 11983241

IUPAC(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C)CCC(NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClF3N2O/c1-27(2)14-13-19(16-6-10-18(22)11-7-16)26-20(28)12-5-15-3-8-17(9-4-15)21(23,24)25/h3-12,19H,13-14H2,1-2H3,(H,26,28)/b12-5+
InChIKeyOACORGJUEPUCKC-LFYBBSHMSA-N
MW410.87 g/mol
LogP5.18
Rot. Bonds7

About (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 11983241) has the molecular formula C21H22ClF3N2O and a molecular weight of 410.87 g/mol. Its IUPAC name is (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID11983241
Molecular FormulaC21H22ClF3N2O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C)CCC(NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClF3N2O/c1-27(2)14-13-19(16-6-10-18(22)11-7-16)26-20(28)12-5-15-3-8-17(9-4-15)21(23,24)25/h3-12,19H,13-14H2,1-2H3,(H,26,28)/b12-5+
InChIKeyOACORGJUEPUCKC-LFYBBSHMSA-N
XLogP5.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.87
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 844531
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyridine-4-carboxamide
CID 110278637
2-(4-chlorophenyl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]acetamide
CID 110278648
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid
CID 11526047
(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 28579102
(E)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 110281790
(E)-3-(4-chlorophenyl)-N-[1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 42990101
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]cyclobutanecarboxamide
CID 110278622
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-fluorophenyl)propanamide
CID 110278571
3-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603527

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 11983241) is (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CN(C)CCC(NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is OACORGJUEPUCKC-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H22ClF3N2O/c1-27(2)14-13-19(16-6-10-18(22)11-7-16)26-20(28)12-5-15-3-8-17(9-4-15)21(23,24)25/h3-12,19H,13-14H2,1-2H3,(H,26,28)/b12-5+.
What are the key properties of (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 410.87 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 11983241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).