(E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

C22H18ClF2N3O3 — CID 16598066

IUPAC(E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1
InChIInChI=1S/C22H18ClF2N3O3/c23-16-8-5-15(6-9-16)21-27-26-19(31-21)13-28(17-10-11-17)20(29)12-7-14-3-1-2-4-18(14)30-22(24)25/h1-9,12,17,22H,10-11,13H2/b12-7+
InChIKeyOEAXLQXTJUDZII-KPKJPENVSA-N
MW445.85 g/mol
LogP5.20
Rot. Bonds8

About (E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

(E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 16598066) has the molecular formula C22H18ClF2N3O3 and a molecular weight of 445.85 g/mol. Its IUPAC name is (E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID16598066
Molecular FormulaC22H18ClF2N3O3
Molecular Weight445.85 g/mol
Exact Mass445.10
IUPAC Name(E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1
InChIInChI=1S/C22H18ClF2N3O3/c23-16-8-5-15(6-9-16)21-27-26-19(31-21)13-28(17-10-11-17)20(29)12-7-14-3-1-2-4-18(14)30-22(24)25/h1-9,12,17,22H,10-11,13H2/b12-7+
InChIKeyOEAXLQXTJUDZII-KPKJPENVSA-N
XLogP5.20
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.85
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(difluoromethoxy)-3-ethoxybenzamide
CID 16547451
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(difluoromethoxy)-N-propan-2-ylbenzamide
CID 35346939
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2,4-difluorobenzamide
CID 8699727
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide
CID 8699681
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyridine-4-carboxamide
CID 17400992
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2-(2-phenoxyethoxy)acetamide
CID 55758061
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 8834974
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1,2-oxazole-3-carboxamide
CID 75372969
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 16547446
(3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 25497951
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022253
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopentylfuran-2-carboxamide
CID 17442700

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (CID 16598066) is (E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1OC(F)F)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1.
What is the InChIKey of (E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is OEAXLQXTJUDZII-KPKJPENVSA-N. The full InChI is InChI=1S/C22H18ClF2N3O3/c23-16-8-5-15(6-9-16)21-27-26-19(31-21)13-28(17-10-11-17)20(29)12-7-14-3-1-2-4-18(14)30-22(24)25/h1-9,12,17,22H,10-11,13H2/b12-7+.
What are the key properties of (E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 445.85 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 16598066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).