dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate

C30H26F3NO6S — CID 23777638

IUPACdimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate
SMILESCOC(=O)C1=CC(c2ccc(CO)cc2)=CC(c2cccs2)N(Cc2cccc(OC(F)(F)F)c2)C=C1C(=O)OC
InChIInChI=1S/C30H26F3NO6S/c1-38-28(36)24-14-22(21-10-8-19(18-35)9-11-21)15-26(27-7-4-12-41-27)34(17-25(24)29(37)39-2)16-20-5-3-6-23(13-20)40-30(31,32)33/h3-15,17,26,35H,16,18H2,1-2H3
InChIKeyXHHLDPQVXDOSPG-UHFFFAOYSA-N
MW585.60 g/mol
LogP5.94
Rot. Bonds8

About dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate

dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate (PubChem CID 23777638) has the molecular formula C30H26F3NO6S and a molecular weight of 585.60 g/mol. Its IUPAC name is dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate
PubChem CID23777638
Molecular FormulaC30H26F3NO6S
Molecular Weight585.60 g/mol
Exact Mass585.14
IUPAC Namedimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate
SMILESCOC(=O)C1=CC(c2ccc(CO)cc2)=CC(c2cccs2)N(Cc2cccc(OC(F)(F)F)c2)C=C1C(=O)OC
InChIInChI=1S/C30H26F3NO6S/c1-38-28(36)24-14-22(21-10-8-19(18-35)9-11-21)15-26(27-7-4-12-41-27)34(17-25(24)29(37)39-2)16-20-5-3-6-23(13-20)40-30(31,32)33/h3-15,17,26,35H,16,18H2,1-2H3
InChIKeyXHHLDPQVXDOSPG-UHFFFAOYSA-N
XLogP5.94
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.60
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol
CID 23749470
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
[4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol
CID 23955963
6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
CID 52901333
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791532
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
2,5-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-1-amine
CID 107104507
(1R)-1-thiophen-2-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 102675126
[4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol
CID 23777717
2,4-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole
CID 152523745
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate?
The IUPAC name of dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate (CID 23777638) is dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate is COC(=O)C1=CC(c2ccc(CO)cc2)=CC(c2cccs2)N(Cc2cccc(OC(F)(F)F)c2)C=C1C(=O)OC.
What is the InChIKey of dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate?
The InChIKey is XHHLDPQVXDOSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO6S/c1-38-28(36)24-14-22(21-10-8-19(18-35)9-11-21)15-26(27-7-4-12-41-27)34(17-25(24)29(37)39-2)16-20-5-3-6-23(13-20)40-30(31,32)33/h3-15,17,26,35H,16,18H2,1-2H3.
What are the key properties of dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate?
dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate has a molecular weight of 585.60 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-(hydroxymethyl)phenyl]-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylate is sourced from PubChem (CID 23777638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).