5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one

C31H25F6N3O4S — CID 73020132

IUPAC5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N3CCCC(C(=O)c4cccnc4)C3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C31H25F6N3O4S/c1-43-25-12-18(6-9-24(25)44-17-21-7-8-22(30(32,33)34)14-23(21)31(35,36)37)13-26-28(42)39-29(45-26)40-11-3-5-20(16-40)27(41)19-4-2-10-38-15-19/h2,4,6-10,12-15,20H,3,5,11,16-17H2,1H3
InChIKeyFWWKKKHCCKNCJH-UHFFFAOYSA-N
MW649.61 g/mol
LogP7.27
Rot. Bonds7

About 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one (PubChem CID 73020132) has the molecular formula C31H25F6N3O4S and a molecular weight of 649.61 g/mol. Its IUPAC name is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one
PubChem CID73020132
Molecular FormulaC31H25F6N3O4S
Molecular Weight649.61 g/mol
Exact Mass649.15
IUPAC Name5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N3CCCC(C(=O)c4cccnc4)C3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C31H25F6N3O4S/c1-43-25-12-18(6-9-24(25)44-17-21-7-8-22(30(32,33)34)14-23(21)31(35,36)37)13-26-28(42)39-29(45-26)40-11-3-5-20(16-40)27(41)19-4-2-10-38-15-19/h2,4,6-10,12-15,20H,3,5,11,16-17H2,1H3
InChIKeyFWWKKKHCCKNCJH-UHFFFAOYSA-N
XLogP7.27
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.61
LogP ≤ 57.27
H-Bond Donors ≤ 50
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 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one (CID 73020132) is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one is COc1cc(C=C2SC(N3CCCC(C(=O)c4cccnc4)C3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one?
The InChIKey is FWWKKKHCCKNCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F6N3O4S/c1-43-25-12-18(6-9-24(25)44-17-21-7-8-22(30(32,33)34)14-23(21)31(35,36)37)13-26-28(42)39-29(45-26)40-11-3-5-20(16-40)27(41)19-4-2-10-38-15-19/h2,4,6-10,12-15,20H,3,5,11,16-17H2,1H3.
What are the key properties of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one?
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one has a molecular weight of 649.61 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 73020132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).