butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

C29H34F3N5O2 — CID 142101769

IUPACbutane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESCCCC.COCc1ccccc1.Cn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21
InChIInChI=1S/C17H14F3N5O.C8H10O.C4H10/c1-23-12-5-3-2-4-11(12)22-15(23)9-24-14-8-21-7-6-13(14)25(16(24)26)10-17(18,19)20;1-9-7-8-5-3-2-4-6-8;1-3-4-2/h2-8H,9-10H2,1H3;2-6H,7H2,1H3;3-4H2,1-2H3
InChIKeyILJFQSYYMJRUPO-UHFFFAOYSA-N
MW541.62 g/mol
LogP6.33
Rot. Bonds6

About butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 142101769) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Namebutane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
PubChem CID142101769
Molecular FormulaC29H34F3N5O2
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC Namebutane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESCCCC.COCc1ccccc1.Cn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21
InChIInChI=1S/C17H14F3N5O.C8H10O.C4H10/c1-23-12-5-3-2-4-11(12)22-15(23)9-24-14-8-21-7-6-13(14)25(16(24)26)10-17(18,19)20;1-9-7-8-5-3-2-4-6-8;1-3-4-2/h2-8H,9-10H2,1H3;2-6H,7H2,1H3;3-4H2,1-2H3
InChIKeyILJFQSYYMJRUPO-UHFFFAOYSA-N
XLogP6.33
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate
CID 18334926
1-benzyl-3-(pyridin-2-ylmethyl)imidazo[4,5-c]pyridin-2-one
CID 75509159
1-cyclopropyl-3-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334819
1-(3-methoxy-4-pyridinyl)-2-(1-methylbenzimidazol-2-yl)ethanamine
CID 105065815
methyl 2-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]acetate
CID 79475042
1-(3-methoxy-4-pyridinyl)-2-(1-methylbenzimidazol-2-yl)ethanol
CID 105066358
1-cyclopropyl-3-[[1-(5-hydroxypentyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334827
1-dodecyl-2-(methoxymethyl)benzimidazole
CID 16996870
N-[[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methyl]ethanamine
CID 55220163
N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-pyridin-3-ylmethanamine
CID 71864058
2-methyl-1-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]propan-2-amine
CID 64673399
1-benzyl-2-propylbenzimidazole
CID 764560

Frequently Asked Questions

What is the IUPAC name of butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 142101769) is butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is CCCC.COCc1ccccc1.Cn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21.
What is the InChIKey of butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is ILJFQSYYMJRUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O.C8H10O.C4H10/c1-23-12-5-3-2-4-11(12)22-15(23)9-24-14-8-21-7-6-13(14)25(16(24)26)10-17(18,19)20;1-9-7-8-5-3-2-4-6-8;1-3-4-2/h2-8H,9-10H2,1H3;2-6H,7H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 541.62 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 142101769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).