N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C20H15F3N2O2S — CID 91568858

IUPACN-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OCC(F)F)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H15F3N2O2S/c1-2-19(26)25(15-7-9-16(10-8-15)27-11-18(22)23)20-24-17(12-28-20)13-3-5-14(21)6-4-13/h2-10,12,18H,1,11H2
InChIKeyFWVUDLVVNYBHOY-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.44
Rot. Bonds7

About N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 91568858) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID91568858
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC NameN-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OCC(F)F)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H15F3N2O2S/c1-2-19(26)25(15-7-9-16(10-8-15)27-11-18(22)23)20-24-17(12-28-20)13-3-5-14(21)6-4-13/h2-10,12,18H,1,11H2
InChIKeyFWVUDLVVNYBHOY-UHFFFAOYSA-N
XLogP5.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 91568858) is N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is C=CC(=O)N(c1ccc(OCC(F)F)cc1)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is FWVUDLVVNYBHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c1-2-19(26)25(15-7-9-16(10-8-15)27-11-18(22)23)20-24-17(12-28-20)13-3-5-14(21)6-4-13/h2-10,12,18H,1,11H2.
What are the key properties of N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 404.41 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 91568858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).