(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide

C19H17ClF3NO3 — CID 46673519

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1
InChIInChI=1S/C19H17ClF3NO3/c1-26-14-7-13(8-15(10-14)27-2)11-24-18(25)6-4-12-3-5-17(20)16(9-12)19(21,22)23/h3-10H,11H2,1-2H3,(H,24,25)/b6-4+
InChIKeyHMNZPNLFYRHACB-GQCTYLIASA-N
MW399.80 g/mol
LogP4.71
Rot. Bonds6

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide (PubChem CID 46673519) has the molecular formula C19H17ClF3NO3 and a molecular weight of 399.80 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
PubChem CID46673519
Molecular FormulaC19H17ClF3NO3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1
InChIInChI=1S/C19H17ClF3NO3/c1-26-14-7-13(8-15(10-14)27-2)11-24-18(25)6-4-12-3-5-17(20)16(9-12)19(21,22)23/h3-10H,11H2,1-2H3,(H,24,25)/b6-4+
InChIKeyHMNZPNLFYRHACB-GQCTYLIASA-N
XLogP4.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 90129447
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide
CID 123973637
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 123282464
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783054
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methoxybutan-2-yl)prop-2-enamide
CID 60618990
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide
CID 111429005
4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46590046
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide
CID 134016798
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
(E)-3-(2,3-dichlorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 55595605
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide (CID 46673519) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide is COc1cc(CNC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide?
The InChIKey is HMNZPNLFYRHACB-GQCTYLIASA-N. The full InChI is InChI=1S/C19H17ClF3NO3/c1-26-14-7-13(8-15(10-14)27-2)11-24-18(25)6-4-12-3-5-17(20)16(9-12)19(21,22)23/h3-10H,11H2,1-2H3,(H,24,25)/b6-4+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide has a molecular weight of 399.80 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 46673519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).