[[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid

C23H17Cl2F2N2O3PS — CID 69255860

IUPAC[[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C23H17Cl2F2N2O3PS/c24-19-11-10-18(12-20(19)25)29(22-28-21(14-34-22)16-4-2-1-3-5-16)13-15-6-8-17(9-7-15)23(26,27)33(30,31)32/h1-12,14H,13H2,(H2,30,31,32)
InChIKeyIEXYAYROEBPQHH-UHFFFAOYSA-N
MW541.34 g/mol
LogP7.68
Rot. Bonds7

About [[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 69255860) has the molecular formula C23H17Cl2F2N2O3PS and a molecular weight of 541.34 g/mol. Its IUPAC name is [[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID69255860
Molecular FormulaC23H17Cl2F2N2O3PS
Molecular Weight541.34 g/mol
Exact Mass540.00
IUPAC Name[[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C23H17Cl2F2N2O3PS/c24-19-11-10-18(12-20(19)25)29(22-28-21(14-34-22)16-4-2-1-3-5-16)13-15-6-8-17(9-7-15)23(26,27)33(30,31)32/h1-12,14H,13H2,(H2,30,31,32)
InChIKeyIEXYAYROEBPQHH-UHFFFAOYSA-N
XLogP7.68
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.34
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 69255860) is [[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of [[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is IEXYAYROEBPQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F2N2O3PS/c24-19-11-10-18(12-20(19)25)29(22-28-21(14-34-22)16-4-2-1-3-5-16)13-15-6-8-17(9-7-15)23(26,27)33(30,31)32/h1-12,14H,13H2,(H2,30,31,32).
What are the key properties of [[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 541.34 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 69255860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).