4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline

C41H46F8N6OP2S — CID 169246488

IUPAC4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCC.Cn1cnc(-c2cc(P(C)(C)=O)ccc2Nc2ccc(S(F)(F)(F)(F)F)cc2)c1.Cn1cnc(-c2cc(P3CCCC3)ccc2Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H21F3N3P.C18H19F5N3OPS.C2H6/c1-27-13-20(25-14-27)18-12-17(28-10-2-3-11-28)8-9-19(18)26-16-6-4-15(5-7-16)21(22,23)24;1-26-11-18(24-12-26)16-10-14(28(2,3)27)6-9-17(16)25-13-4-7-15(8-5-13)29(19,20,21,22)23;1-2/h4-9,12-14,26H,2-3,10-11H2,1H3;4-12,25H,1-3H3;1-2H3
InChIKeyCGVGNXCYWZZANF-UHFFFAOYSA-N
MW884.86 g/mol
LogP13.51
Rot. Bonds9

About 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline

4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 169246488) has the molecular formula C41H46F8N6OP2S and a molecular weight of 884.86 g/mol. Its IUPAC name is 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID169246488
Molecular FormulaC41H46F8N6OP2S
Molecular Weight884.86 g/mol
Exact Mass884.28
IUPAC Name4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCC.Cn1cnc(-c2cc(P(C)(C)=O)ccc2Nc2ccc(S(F)(F)(F)(F)F)cc2)c1.Cn1cnc(-c2cc(P3CCCC3)ccc2Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H21F3N3P.C18H19F5N3OPS.C2H6/c1-27-13-20(25-14-27)18-12-17(28-10-2-3-11-28)8-9-19(18)26-16-6-4-15(5-7-16)21(22,23)24;1-26-11-18(24-12-26)16-10-14(28(2,3)27)6-9-17(16)25-13-4-7-15(8-5-13)29(19,20,21,22)23;1-2/h4-9,12-14,26H,2-3,10-11H2,1H3;4-12,25H,1-3H3;1-2H3
InChIKeyCGVGNXCYWZZANF-UHFFFAOYSA-N
XLogP13.51
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.86
LogP ≤ 513.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline
CID 169246479
3-methyl-3-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]pyrrolidine-2,4-dione
CID 174174053
4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 159363476
2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone
CID 167565620
1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one
CID 170739668
2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393543
N-[2-(1-methylimidazol-4-yl)-4-propan-2-ylsulfonylphenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 163393892
5-ethenyl-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 155344275
N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
CID 163393358
4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393605
4-bromo-2-(1,3-oxazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 138682511
2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
CID 171514621

Frequently Asked Questions

What is the IUPAC name of 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline (CID 169246488) is 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline is CC.Cn1cnc(-c2cc(P(C)(C)=O)ccc2Nc2ccc(S(F)(F)(F)(F)F)cc2)c1.Cn1cnc(-c2cc(P3CCCC3)ccc2Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is CGVGNXCYWZZANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N3P.C18H19F5N3OPS.C2H6/c1-27-13-20(25-14-27)18-12-17(28-10-2-3-11-28)8-9-19(18)26-16-6-4-15(5-7-16)21(22,23)24;1-26-11-18(24-12-26)16-10-14(28(2,3)27)6-9-17(16)25-13-4-7-15(8-5-13)29(19,20,21,22)23;1-2/h4-9,12-14,26H,2-3,10-11H2,1H3;4-12,25H,1-3H3;1-2H3.
What are the key properties of 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 884.86 g/mol, XLogP of 13.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline;ethane;2-(1-methylimidazol-4-yl)-4-(phospholan-1-yl)-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 169246488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).