[difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one

C26H29F5N3O3PS — CID 143222439

About [difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one

[difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one (PubChem CID 143222439) has the molecular formula C26H29F5N3O3PS and a molecular weight of 589.57 g/mol. Its IUPAC name is [difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: [difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one
• PubChem CID: 143222439
• Molecular Formula: C26H29F5N3O3PS
• Molecular Weight: 589.57 g/mol
• Exact Mass: 589.16
• IUPAC Name: [difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one
• SMILES: CC=C1SC(N2CCNCC2)=NC1=O.COc1cc(C)ccc1OCc1ccc(C(F)(F)P)cc1C(F)(F)F
• InChI: InChI=1S/C17H16F5O2P.C9H13N3OS/c1-10-3-6-14(15(7-10)23-2)24-9-11-4-5-12(17(21,22)25)8-13(11)16(18,19)20;1-2-7-8(13)11-9(14-7)12-5-3-10-4-6-12/h3-8H,9,25H2,1-2H3;2,10H,3-6H2,1H3
• InChIKey: CTIOPCUOBWFYED-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.57
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one?

The IUPAC name of [difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one (CID 143222439) is [difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one.

What is the SMILES notation for [difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one?

The canonical SMILES for [difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one is CC=C1SC(N2CCNCC2)=NC1=O.COc1cc(C)ccc1OCc1ccc(C(F)(F)P)cc1C(F)(F)F.

What is the InChIKey of [difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one?

The InChIKey is CTIOPCUOBWFYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5O2P.C9H13N3OS/c1-10-3-6-14(15(7-10)23-2)24-9-11-4-5-12(17(21,22)25)8-13(11)16(18,19)20;1-2-7-8(13)11-9(14-7)12-5-3-10-4-6-12/h3-8H,9,25H2,1-2H3;2,10H,3-6H2,1H3.

What are the key properties of [difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one?

[difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one has a molecular weight of 589.57 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 143222439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).