[(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate

C42H57F5N2O5S — CID 88965938

IUPAC[(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate
SMILESCCCCC(C)(CC)Oc1ccc(/C(=N/OS(=O)(=O)C(F)(F)C(=O)Nc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)C(F)(F)F)cc1
InChIInChI=1S/C42H57F5N2O5S/c1-4-6-26-40(3,5-2)53-34-24-22-32(23-25-34)38(41(43,44)45)49-54-55(51,52)42(46,47)39(50)48-37-35(30-18-12-8-13-19-30)27-33(29-16-10-7-11-17-29)28-36(37)31-20-14-9-15-21-31/h22-25,27-31H,4-21,26H2,1-3H3,(H,48,50)/b49-38-
InChIKeyZRBWWTGHXBJQDA-OCZOXZQKSA-N
MW796.98 g/mol
LogP12.41
Rot. Bonds15

About [(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate

[(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate (PubChem CID 88965938) has the molecular formula C42H57F5N2O5S and a molecular weight of 796.98 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate
PubChem CID88965938
Molecular FormulaC42H57F5N2O5S
Molecular Weight796.98 g/mol
Exact Mass796.39
IUPAC Name[(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate
SMILESCCCCC(C)(CC)Oc1ccc(/C(=N/OS(=O)(=O)C(F)(F)C(=O)Nc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)C(F)(F)F)cc1
InChIInChI=1S/C42H57F5N2O5S/c1-4-6-26-40(3,5-2)53-34-24-22-32(23-25-34)38(41(43,44)45)49-54-55(51,52)42(46,47)39(50)48-37-35(30-18-12-8-13-19-30)27-33(29-16-10-7-11-17-29)28-36(37)31-20-14-9-15-21-31/h22-25,27-31H,4-21,26H2,1-3H3,(H,48,50)/b49-38-
InChIKeyZRBWWTGHXBJQDA-OCZOXZQKSA-N
XLogP12.41
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.98
LogP ≤ 512.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate (CID 88965938) is [(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate is CCCCC(C)(CC)Oc1ccc(/C(=N/OS(=O)(=O)C(F)(F)C(=O)Nc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate?
The InChIKey is ZRBWWTGHXBJQDA-OCZOXZQKSA-N. The full InChI is InChI=1S/C42H57F5N2O5S/c1-4-6-26-40(3,5-2)53-34-24-22-32(23-25-34)38(41(43,44)45)49-54-55(51,52)42(46,47)39(50)48-37-35(30-18-12-8-13-19-30)27-33(29-16-10-7-11-17-29)28-36(37)31-20-14-9-15-21-31/h22-25,27-31H,4-21,26H2,1-3H3,(H,48,50)/b49-38-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate?
[(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate has a molecular weight of 796.98 g/mol, XLogP of 12.41, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-[4-(3-methylheptan-3-yloxy)phenyl]ethylidene]amino] 1,1-difluoro-2-oxo-2-(2,4,6-tricyclohexylanilino)ethanesulfonate is sourced from PubChem (CID 88965938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).