[[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate

C28H22F4N2O5S — CID 5192473

IUPAC[[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)ON=C(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)c2C)C(F)(F)F)c1
InChIInChI=1S/C28H22F4N2O5S/c1-17-24(26(28(30,31)32)33-39-27(35)19-5-4-6-22(15-19)38-2)16-25(34(17)21-11-9-20(29)10-12-21)18-7-13-23(14-8-18)40(3,36)37/h4-16H,1-3H3
InChIKeyXXFCFHBFDAFKON-UHFFFAOYSA-N
MW574.55 g/mol
LogP6.13
Rot. Bonds7

About [[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate

[[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate (PubChem CID 5192473) has the molecular formula C28H22F4N2O5S and a molecular weight of 574.55 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate
PubChem CID5192473
Molecular FormulaC28H22F4N2O5S
Molecular Weight574.55 g/mol
Exact Mass574.12
IUPAC Name[[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)ON=C(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)c2C)C(F)(F)F)c1
InChIInChI=1S/C28H22F4N2O5S/c1-17-24(26(28(30,31)32)33-39-27(35)19-5-4-6-22(15-19)38-2)16-25(34(17)21-11-9-20(29)10-12-21)18-7-13-23(14-8-18)40(3,36)37/h4-16H,1-3H3
InChIKeyXXFCFHBFDAFKON-UHFFFAOYSA-N
XLogP6.13
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate?
The IUPAC name of [[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate (CID 5192473) is [[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate.
What is the SMILES notation for [[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate?
The canonical SMILES for [[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate is COc1cccc(C(=O)ON=C(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)c2C)C(F)(F)F)c1.
What is the InChIKey of [[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate?
The InChIKey is XXFCFHBFDAFKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O5S/c1-17-24(26(28(30,31)32)33-39-27(35)19-5-4-6-22(15-19)38-2)16-25(34(17)21-11-9-20(29)10-12-21)18-7-13-23(14-8-18)40(3,36)37/h4-16H,1-3H3.
What are the key properties of [[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate?
[[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate has a molecular weight of 574.55 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate is sourced from PubChem (CID 5192473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).