(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide

C19H16ClF3N2O2 — CID 46584642

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide
SMILESCCC(=O)Nc1cccc(NC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C19H16ClF3N2O2/c1-2-17(26)24-13-4-3-5-14(11-13)25-18(27)9-7-12-6-8-16(20)15(10-12)19(21,22)23/h3-11H,2H2,1H3,(H,24,26)(H,25,27)/b9-7+
InChIKeyVUTBGZBBSMQSKH-VQHVLOKHSA-N
MW396.80 g/mol
LogP5.36
Rot. Bonds5

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide (PubChem CID 46584642) has the molecular formula C19H16ClF3N2O2 and a molecular weight of 396.80 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide
PubChem CID46584642
Molecular FormulaC19H16ClF3N2O2
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide
SMILESCCC(=O)Nc1cccc(NC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C19H16ClF3N2O2/c1-2-17(26)24-13-4-3-5-14(11-13)25-18(27)9-7-12-6-8-16(20)15(10-12)19(21,22)23/h3-11H,2H2,1H3,(H,24,26)(H,25,27)/b9-7+
InChIKeyVUTBGZBBSMQSKH-VQHVLOKHSA-N
XLogP5.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.80
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide
CID 46693652
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
CID 46437289
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 46807397
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 72687429

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide (CID 46584642) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide is CCC(=O)Nc1cccc(NC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide?
The InChIKey is VUTBGZBBSMQSKH-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2/c1-2-17(26)24-13-4-3-5-14(11-13)25-18(27)9-7-12-6-8-16(20)15(10-12)19(21,22)23/h3-11H,2H2,1H3,(H,24,26)(H,25,27)/b9-7+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide has a molecular weight of 396.80 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 46584642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).