(E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C21H18F3N3O5 — CID 43972333

IUPAC(E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C21H18F3N3O5/c1-29-15-10-12(11-16(30-2)18(15)31-3)4-9-17(28)25-20-27-26-19(32-20)13-5-7-14(8-6-13)21(22,23)24/h4-11H,1-3H3,(H,25,27,28)/b9-4+
InChIKeyLUUCNZFOBBVOCI-RUDMXATFSA-N
MW449.39 g/mol
LogP4.43
Rot. Bonds7

About (E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 43972333) has the molecular formula C21H18F3N3O5 and a molecular weight of 449.39 g/mol. Its IUPAC name is (E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID43972333
Molecular FormulaC21H18F3N3O5
Molecular Weight449.39 g/mol
Exact Mass449.12
IUPAC Name(E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C21H18F3N3O5/c1-29-15-10-12(11-16(30-2)18(15)31-3)4-9-17(28)25-20-27-26-19(32-20)13-5-7-14(8-6-13)21(22,23)24/h4-11H,1-3H3,(H,25,27,28)/b9-4+
InChIKeyLUUCNZFOBBVOCI-RUDMXATFSA-N
XLogP4.43
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135359940
N-[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75119172
(E)-3-thiophen-2-yl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 43972310
3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962001
3-methoxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]naphthalene-2-carboxamide
CID 43972444
(E)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26594326
(E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 90676914
7-methoxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43972317
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
2-(4-methoxyphenyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43972505
2-(4-methoxyphenoxy)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43972336
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3569750

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 43972333) is (E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is LUUCNZFOBBVOCI-RUDMXATFSA-N. The full InChI is InChI=1S/C21H18F3N3O5/c1-29-15-10-12(11-16(30-2)18(15)31-3)4-9-17(28)25-20-27-26-19(32-20)13-5-7-14(8-6-13)21(22,23)24/h4-11H,1-3H3,(H,25,27,28)/b9-4+.
What are the key properties of (E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 449.39 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 43972333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).