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

C25H22BrF2N2O3PS — CID 59730523

IUPAC[[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCc1ccc(N(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c2nc(-c3ccccc3)cs2)cc1C
InChIInChI=1S/C25H22BrF2N2O3PS/c1-16-8-10-20(12-17(16)2)30(24-29-23(15-35-24)19-6-4-3-5-7-19)14-18-9-11-21(22(26)13-18)25(27,28)34(31,32)33/h3-13,15H,14H2,1-2H3,(H2,31,32,33)
InChIKeyPGRQETQALSAPMV-UHFFFAOYSA-N
MW579.40 g/mol
LogP7.75
Rot. Bonds7

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

[[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 59730523) has the molecular formula C25H22BrF2N2O3PS and a molecular weight of 579.40 g/mol. Its IUPAC name is [[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID59730523
Molecular FormulaC25H22BrF2N2O3PS
Molecular Weight579.40 g/mol
Exact Mass578.02
IUPAC Name[[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCc1ccc(N(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c2nc(-c3ccccc3)cs2)cc1C
InChIInChI=1S/C25H22BrF2N2O3PS/c1-16-8-10-20(12-17(16)2)30(24-29-23(15-35-24)19-6-4-3-5-7-19)14-18-9-11-21(22(26)13-18)25(27,28)34(31,32)33/h3-13,15H,14H2,1-2H3,(H2,31,32,33)
InChIKeyPGRQETQALSAPMV-UHFFFAOYSA-N
XLogP7.75
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.40
LogP ≤ 57.75
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 [[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 59730523) is [[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is Cc1ccc(N(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c2nc(-c3ccccc3)cs2)cc1C.
What is the InChIKey of [[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is PGRQETQALSAPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF2N2O3PS/c1-16-8-10-20(12-17(16)2)30(24-29-23(15-35-24)19-6-4-3-5-7-19)14-18-9-11-21(22(26)13-18)25(27,28)34(31,32)33/h3-13,15H,14H2,1-2H3,(H2,31,32,33).
What are the key properties of [[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 579.40 g/mol, XLogP of 7.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 59730523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).