[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane

C26H33F3N2O5S — CID 142891829

IUPAC[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane
SMILESC.CCN(CC)C(=O)c1ccc(C(=C2CCN(OC)CC2)c2cccc(OS(=O)(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C25H29F3N2O5S.CH4/c1-4-29(5-2)24(31)20-11-9-18(10-12-20)23(19-13-15-30(34-3)16-14-19)21-7-6-8-22(17-21)35-36(32,33)25(26,27)28;/h6-12,17H,4-5,13-16H2,1-3H3;1H4
InChIKeyGGASBVYFYHAWFP-UHFFFAOYSA-N
MW542.62 g/mol
LogP5.49
Rot. Bonds8

About [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane

[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane (PubChem CID 142891829) has the molecular formula C26H33F3N2O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane.

Molecular Properties

Compound Name[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane
PubChem CID142891829
Molecular FormulaC26H33F3N2O5S
Molecular Weight542.62 g/mol
Exact Mass542.21
IUPAC Name[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane
SMILESC.CCN(CC)C(=O)c1ccc(C(=C2CCN(OC)CC2)c2cccc(OS(=O)(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C25H29F3N2O5S.CH4/c1-4-29(5-2)24(31)20-11-9-18(10-12-20)23(19-13-15-30(34-3)16-14-19)21-7-6-8-22(17-21)35-36(32,33)25(26,27)28;/h6-12,17H,4-5,13-16H2,1-3H3;1H4
InChIKeyGGASBVYFYHAWFP-UHFFFAOYSA-N
XLogP5.49
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane 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

[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite
CID 142966945
N,N-diethyl-4-[(3-hydroxyphenyl)-(1-methoxypiperidin-4-ylidene)methyl]benzamide
CID 142966943
[3-[[4-(diethylcarbamoyl)phenyl]-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl] N-ethylcarbamate
CID 91579927
4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid
CID 69475946
4-[(1-benzylpiperidin-4-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 10226133
tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane
CID 142891843
N,N-diethyl-4-[(3-fluorophenyl)-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]benzamide
CID 57392492
[3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid
CID 69478896
N,N-diethyl-4-[[1-(3-methylbut-2-enyl)piperidin-4-ylidene]-phenylmethyl]benzamide
CID 10549849
tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
CID 170985373
N,N-diethyl-4-[phenyl(piperidin-4-ylidene)methyl]benzamide;hydrochloride
CID 76848958
tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate
CID 11799351

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane?
The IUPAC name of [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane (CID 142891829) is [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane.
What is the SMILES notation for [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane?
The canonical SMILES for [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane is C.CCN(CC)C(=O)c1ccc(C(=C2CCN(OC)CC2)c2cccc(OS(=O)(=O)C(F)(F)F)c2)cc1.
What is the InChIKey of [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane?
The InChIKey is GGASBVYFYHAWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O5S.CH4/c1-4-29(5-2)24(31)20-11-9-18(10-12-20)23(19-13-15-30(34-3)16-14-19)21-7-6-8-22(17-21)35-36(32,33)25(26,27)28;/h6-12,17H,4-5,13-16H2,1-3H3;1H4.
What are the key properties of [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane?
[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane has a molecular weight of 542.62 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane is sourced from PubChem (CID 142891829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).