(4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one

C14H11F5N2O2S — CID 172567848

IUPAC(4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)(F)F)/C1=C/c1ccc(N2CCC(F)(F)CC2)s1
InChIInChI=1S/C14H11F5N2O2S/c15-13(16)3-5-21(6-4-13)10-2-1-8(24-10)7-9-11(14(17,18)19)20-23-12(9)22/h1-2,7H,3-6H2/b9-7-
InChIKeyWGRMUDRLJPJBRX-CLFYSBASSA-N
MW366.31 g/mol
LogP3.84
Rot. Bonds2

About (4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one

(4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (PubChem CID 172567848) has the molecular formula C14H11F5N2O2S and a molecular weight of 366.31 g/mol. Its IUPAC name is (4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
PubChem CID172567848
Molecular FormulaC14H11F5N2O2S
Molecular Weight366.31 g/mol
Exact Mass366.05
IUPAC Name(4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)(F)F)/C1=C/c1ccc(N2CCC(F)(F)CC2)s1
InChIInChI=1S/C14H11F5N2O2S/c15-13(16)3-5-21(6-4-13)10-2-1-8(24-10)7-9-11(14(17,18)19)20-23-12(9)22/h1-2,7H,3-6H2/b9-7-
InChIKeyWGRMUDRLJPJBRX-CLFYSBASSA-N
XLogP3.84
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (CID 172567848) is (4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is O=C1ON=C(C(F)(F)F)/C1=C/c1ccc(N2CCC(F)(F)CC2)s1.
What is the InChIKey of (4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The InChIKey is WGRMUDRLJPJBRX-CLFYSBASSA-N. The full InChI is InChI=1S/C14H11F5N2O2S/c15-13(16)3-5-21(6-4-13)10-2-1-8(24-10)7-9-11(14(17,18)19)20-23-12(9)22/h1-2,7H,3-6H2/b9-7-.
What are the key properties of (4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
(4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one has a molecular weight of 366.31 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(4,4-difluoropiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is sourced from PubChem (CID 172567848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).