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

C31H28BrCl2F2N2O3PS — CID 69257621

IUPAC[[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane
SMILESCCCC.O=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccc4ccccc4c3)cs2)cc1Br
InChIInChI=1S/C27H18BrCl2F2N2O3PS.C4H10/c28-22-11-16(5-9-21(22)27(31,32)38(35,36)37)14-34(20-8-10-23(29)24(30)13-20)26-33-25(15-39-26)19-7-6-17-3-1-2-4-18(17)12-19;1-3-4-2/h1-13,15H,14H2,(H2,35,36,37);3-4H2,1-2H3
InChIKeyWKMCYMBYFUSYBT-UHFFFAOYSA-N
MW728.42 g/mol
LogP11.40
Rot. Bonds8

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

[[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane (PubChem CID 69257621) has the molecular formula C31H28BrCl2F2N2O3PS and a molecular weight of 728.42 g/mol. Its IUPAC name is [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane.

Molecular Properties

Compound Name[[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane
PubChem CID69257621
Molecular FormulaC31H28BrCl2F2N2O3PS
Molecular Weight728.42 g/mol
Exact Mass726.01
IUPAC Name[[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane
SMILESCCCC.O=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccc4ccccc4c3)cs2)cc1Br
InChIInChI=1S/C27H18BrCl2F2N2O3PS.C4H10/c28-22-11-16(5-9-21(22)27(31,32)38(35,36)37)14-34(20-8-10-23(29)24(30)13-20)26-33-25(15-39-26)19-7-6-17-3-1-2-4-18(17)12-19;1-3-4-2/h1-13,15H,14H2,(H2,35,36,37);3-4H2,1-2H3
InChIKeyWKMCYMBYFUSYBT-UHFFFAOYSA-N
XLogP11.40
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.42
LogP ≤ 511.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11513179
[[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11534822
[(2-Bromo-4-{[(3,4-dichloro-phenyl)-(4-phenyl-thiazol-2-yl)-amino]-methyl}-phenyl)-difluoro-methyl]-phosphonic acid
CID 11556324
(E)-3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]prop-2-enoic acid
CID 11636163
[[2-bromo-4-[(3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 59730523
[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69255794
[[4-[(3,4-dichloro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69255860
[[4-[(N-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 69255972
[[2-bromo-4-[(3,4-dichloro-N-[4-[4-(2-methoxy-2-oxoethyl)sulfonylphenyl]-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69256432
2-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid
CID 69256724
2-[4-[2-[N-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]sulfanylacetic acid
CID 69256725
3-[4-[2-[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-3,4-dichloroanilino]-1,3-thiazol-4-yl]phenyl]propanoic acid
CID 69256730

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane?
The IUPAC name of [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane (CID 69257621) is [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane.
What is the SMILES notation for [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane?
The canonical SMILES for [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane is CCCC.O=P(O)(O)C(F)(F)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccc4ccccc4c3)cs2)cc1Br.
What is the InChIKey of [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane?
The InChIKey is WKMCYMBYFUSYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrCl2F2N2O3PS.C4H10/c28-22-11-16(5-9-21(22)27(31,32)38(35,36)37)14-34(20-8-10-23(29)24(30)13-20)26-33-25(15-39-26)19-7-6-17-3-1-2-4-18(17)12-19;1-3-4-2/h1-13,15H,14H2,(H2,35,36,37);3-4H2,1-2H3.
What are the key properties of [[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane?
[[2-bromo-4-[(3,4-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane has a molecular weight of 728.42 g/mol, XLogP of 11.40, 8 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-dichloro-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid;butane is sourced from PubChem (CID 69257621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).