dodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C40H48F3N7O5S — CID 146473444

IUPACdodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCCCCCCCCCCCCOS(=O)(=O)O.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F3N7O.C12H26O4S/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h3-16H,1-2H3,(H,35,39)(H,33,36,37);2-12H2,1H3,(H,13,14,15)
InChIKeyHLUJVEHZMWWRNT-UHFFFAOYSA-N
MW795.93 g/mol
LogP10.08
Rot. Bonds18

About dodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

dodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 146473444) has the molecular formula C40H48F3N7O5S and a molecular weight of 795.93 g/mol. Its IUPAC name is dodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Namedodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID146473444
Molecular FormulaC40H48F3N7O5S
Molecular Weight795.93 g/mol
Exact Mass795.34
IUPAC Namedodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCCCCCCCCCCCCOS(=O)(=O)O.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F3N7O.C12H26O4S/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h3-16H,1-2H3,(H,35,39)(H,33,36,37);2-12H2,1H3,(H,13,14,15)
InChIKeyHLUJVEHZMWWRNT-UHFFFAOYSA-N
XLogP10.08
TPSA161.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.93
LogP ≤ 510.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of dodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 146473444) is dodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for dodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for dodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is CCCCCCCCCCCCOS(=O)(=O)O.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of dodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is HLUJVEHZMWWRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O.C12H26O4S/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h3-16H,1-2H3,(H,35,39)(H,33,36,37);2-12H2,1H3,(H,13,14,15).
What are the key properties of dodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
dodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 795.93 g/mol, XLogP of 10.08, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl hydrogen sulfate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 146473444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).