1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

C25H21F3N4O4S — CID 69041527

IUPAC1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1cc(/C=C2/SC(N3CCC(C(N)=O)CC3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N4O4S/c1-35-20-11-14(2-5-19(20)36-18-4-3-15(13-29)10-17(18)25(26,27)28)12-21-23(34)31-24(37-21)32-8-6-16(7-9-32)22(30)33/h2-5,10-12,16H,6-9H2,1H3,(H2,30,33)/b21-12+
InChIKeyYLLNASGHFCLRBZ-CIAFOILYSA-N
MW530.53 g/mol
LogP4.55
Rot. Bonds5

About 1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 69041527) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is 1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
PubChem CID69041527
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Name1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1cc(/C=C2/SC(N3CCC(C(N)=O)CC3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N4O4S/c1-35-20-11-14(2-5-19(20)36-18-4-3-15(13-29)10-17(18)25(26,27)28)12-21-23(34)31-24(37-21)32-8-6-16(7-9-32)22(30)33/h2-5,10-12,16H,6-9H2,1H3,(H2,30,33)/b21-12+
InChIKeyYLLNASGHFCLRBZ-CIAFOILYSA-N
XLogP4.55
TPSA118.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 69041527) is 1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is COc1cc(/C=C2/SC(N3CCC(C(N)=O)CC3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is YLLNASGHFCLRBZ-CIAFOILYSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-35-20-11-14(2-5-19(20)36-18-4-3-15(13-29)10-17(18)25(26,27)28)12-21-23(34)31-24(37-21)32-8-6-16(7-9-32)22(30)33/h2-5,10-12,16H,6-9H2,1H3,(H2,30,33)/b21-12+.
What are the key properties of 1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 530.53 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 69041527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).