(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide

C19H16ClF3N2O2 — CID 55676176

IUPAC(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NCC(=O)NCc1ccccc1
InChIInChI=1S/C19H16ClF3N2O2/c20-16-8-7-15(19(21,22)23)10-14(16)6-9-17(26)25-12-18(27)24-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,24,27)(H,25,26)/b9-6+
InChIKeyPMKSFPBDSONVIS-RMKNXTFCSA-N
MW396.80 g/mol
LogP3.80
Rot. Bonds6

About (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 55676176) has the molecular formula C19H16ClF3N2O2 and a molecular weight of 396.80 g/mol. Its IUPAC name is (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID55676176
Molecular FormulaC19H16ClF3N2O2
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Name(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NCC(=O)NCc1ccccc1
InChIInChI=1S/C19H16ClF3N2O2/c20-16-8-7-15(19(21,22)23)10-14(16)6-9-17(26)25-12-18(27)24-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,24,27)(H,25,26)/b9-6+
InChIKeyPMKSFPBDSONVIS-RMKNXTFCSA-N
XLogP3.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959642
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 75982125
4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46541711
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
CID 55798750
N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55902946
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 55971403
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
CID 86881651
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 75881381
(E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 26241538
methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate
CID 76857262
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 113000074

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 55676176) is (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NCC(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is PMKSFPBDSONVIS-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2/c20-16-8-7-15(19(21,22)23)10-14(16)6-9-17(26)25-12-18(27)24-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,24,27)(H,25,26)/b9-6+.
What are the key properties of (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 396.80 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55676176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).