[4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol

C26H26F3N2O5PS — CID 23749470

IUPAC[4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol
SMILESCOP(=O)(/N=C1/CC(c2ccc(CO)cc2)=CC(c2cccs2)N1Cc1cccc(OC(F)(F)F)c1)OC
InChIInChI=1S/C26H26F3N2O5PS/c1-34-37(33,35-2)30-25-15-21(20-10-8-18(17-32)9-11-20)14-23(24-7-4-12-38-24)31(25)16-19-5-3-6-22(13-19)36-26(27,28)29/h3-14,23,32H,15-17H2,1-2H3/b30-25-
InChIKeyFZHMRECJZPRSOS-JVCXMKTPSA-N
MW566.54 g/mol
LogP6.97
Rot. Bonds9

About [4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol

[4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol (PubChem CID 23749470) has the molecular formula C26H26F3N2O5PS and a molecular weight of 566.54 g/mol. Its IUPAC name is [4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol
PubChem CID23749470
Molecular FormulaC26H26F3N2O5PS
Molecular Weight566.54 g/mol
Exact Mass566.13
IUPAC Name[4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol
SMILESCOP(=O)(/N=C1/CC(c2ccc(CO)cc2)=CC(c2cccs2)N1Cc1cccc(OC(F)(F)F)c1)OC
InChIInChI=1S/C26H26F3N2O5PS/c1-34-37(33,35-2)30-25-15-21(20-10-8-18(17-32)9-11-20)14-23(24-7-4-12-38-24)31(25)16-19-5-3-6-22(13-19)36-26(27,28)29/h3-14,23,32H,15-17H2,1-2H3/b30-25-
InChIKeyFZHMRECJZPRSOS-JVCXMKTPSA-N
XLogP6.97
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol
CID 23777717
dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate
CID 23777638
(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-dihydroisoquinolin-7-ol
CID 23757340
[4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol
CID 23955963
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 70101920
5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69085153
(1R)-1-thiophen-2-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 102675126
4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 107104811
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692047
6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
CID 52901333
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082

Frequently Asked Questions

What is the IUPAC name of [4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol?
The IUPAC name of [4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol (CID 23749470) is [4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol is COP(=O)(/N=C1/CC(c2ccc(CO)cc2)=CC(c2cccs2)N1Cc1cccc(OC(F)(F)F)c1)OC.
What is the InChIKey of [4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol?
The InChIKey is FZHMRECJZPRSOS-JVCXMKTPSA-N. The full InChI is InChI=1S/C26H26F3N2O5PS/c1-34-37(33,35-2)30-25-15-21(20-10-8-18(17-32)9-11-20)14-23(24-7-4-12-38-24)31(25)16-19-5-3-6-22(13-19)36-26(27,28)29/h3-14,23,32H,15-17H2,1-2H3/b30-25-.
What are the key properties of [4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol?
[4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol has a molecular weight of 566.54 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol is sourced from PubChem (CID 23749470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).