bis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone

C41H40F6N8O3 — CID 88821558

IUPACbis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
SMILESCc1nc(CN(C)C)n(-c2ccc(C(F)(F)F)cc2-c2cccnc2C(=O)c2ncccc2-c2cc(C(F)(F)F)ccc2-n2c(CN(C)C)nc(C)c2CO)c1CO
InChIInChI=1S/C41H40F6N8O3/c1-23-33(21-56)54(35(50-23)19-52(3)4)31-13-11-25(40(42,43)44)17-29(31)27-9-7-15-48-37(27)39(58)38-28(10-8-16-49-38)30-18-26(41(45,46)47)12-14-32(30)55-34(22-57)24(2)51-36(55)20-53(5)6/h7-18,56-57H,19-22H2,1-6H3
InChIKeyOSXHBJHXDMUAOW-UHFFFAOYSA-N
MW806.81 g/mol
LogP7.18
Rot. Bonds12

About bis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone

bis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone (PubChem CID 88821558) has the molecular formula C41H40F6N8O3 and a molecular weight of 806.81 g/mol. Its IUPAC name is bis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Namebis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
PubChem CID88821558
Molecular FormulaC41H40F6N8O3
Molecular Weight806.81 g/mol
Exact Mass806.31
IUPAC Namebis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
SMILESCc1nc(CN(C)C)n(-c2ccc(C(F)(F)F)cc2-c2cccnc2C(=O)c2ncccc2-c2cc(C(F)(F)F)ccc2-n2c(CN(C)C)nc(C)c2CO)c1CO
InChIInChI=1S/C41H40F6N8O3/c1-23-33(21-56)54(35(50-23)19-52(3)4)31-13-11-25(40(42,43)44)17-29(31)27-9-7-15-48-37(27)39(58)38-28(10-8-16-49-38)30-18-26(41(45,46)47)12-14-32(30)55-34(22-57)24(2)51-36(55)20-53(5)6/h7-18,56-57H,19-22H2,1-6H3
InChIKeyOSXHBJHXDMUAOW-UHFFFAOYSA-N
XLogP7.18
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.81
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of bis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The IUPAC name of bis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone (CID 88821558) is bis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone.
What is the SMILES notation for bis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The canonical SMILES for bis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone is Cc1nc(CN(C)C)n(-c2ccc(C(F)(F)F)cc2-c2cccnc2C(=O)c2ncccc2-c2cc(C(F)(F)F)ccc2-n2c(CN(C)C)nc(C)c2CO)c1CO.
What is the InChIKey of bis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The InChIKey is OSXHBJHXDMUAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F6N8O3/c1-23-33(21-56)54(35(50-23)19-52(3)4)31-13-11-25(40(42,43)44)17-29(31)27-9-7-15-48-37(27)39(58)38-28(10-8-16-49-38)30-18-26(41(45,46)47)12-14-32(30)55-34(22-57)24(2)51-36(55)20-53(5)6/h7-18,56-57H,19-22H2,1-6H3.
What are the key properties of bis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
bis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone has a molecular weight of 806.81 g/mol, XLogP of 7.18, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 88821558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).