[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

IUPAC[difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one
SMILESCC=C1SC(N2CCNCC2)=NC1=O.COc1cc(C)ccc1OCc1ccc(C(F)(F)P)cc1C(F)(F)F
InChIInChI=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
InChIKeyCTIOPCUOBWFYED-UHFFFAOYSA-N
MW589.57 g/mol
LogP5.95
Rot. Bonds5

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 CID143222439
Molecular FormulaC26H29F5N3O3PS
Molecular Weight589.57 g/mol
Exact Mass589.16
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
SMILESCC=C1SC(N2CCNCC2)=NC1=O.COc1cc(C)ccc1OCc1ccc(C(F)(F)P)cc1C(F)(F)F
InChIInChI=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
InChIKeyCTIOPCUOBWFYED-UHFFFAOYSA-N
XLogP5.95
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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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).