2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide

C21H26F5N3O3 — CID 159094098

IUPAC2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide
SMILESCCc1nc(C(C)(C)C)c(C)n1-c1ncc(CC(C)C(F)(F)F)cc1OC(F)F.O=C=O
InChIInChI=1S/C20H26F5N3O.CO2/c1-7-15-27-16(19(4,5)6)12(3)28(15)17-14(29-18(21)22)9-13(10-26-17)8-11(2)20(23,24)25;2-1-3/h9-11,18H,7-8H2,1-6H3;
InChIKeyKCLBAIDOROEDPG-UHFFFAOYSA-N
MW463.45 g/mol
LogP5.19
Rot. Bonds6

About 2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide

2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide (PubChem CID 159094098) has the molecular formula C21H26F5N3O3 and a molecular weight of 463.45 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide.

Molecular Properties

Compound Name2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide
PubChem CID159094098
Molecular FormulaC21H26F5N3O3
Molecular Weight463.45 g/mol
Exact Mass463.19
IUPAC Name2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide
SMILESCCc1nc(C(C)(C)C)c(C)n1-c1ncc(CC(C)C(F)(F)F)cc1OC(F)F.O=C=O
InChIInChI=1S/C20H26F5N3O.CO2/c1-7-15-27-16(19(4,5)6)12(3)28(15)17-14(29-18(21)22)9-13(10-26-17)8-11(2)20(23,24)25;2-1-3/h9-11,18H,7-8H2,1-6H3;
InChIKeyKCLBAIDOROEDPG-UHFFFAOYSA-N
XLogP5.19
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-(difluoromethoxy)-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methylimidazole-4-carboxylate
CID 146286644
2-(5-chloro-2-ethyl-4-methylimidazol-1-yl)-3-(difluoromethoxy)-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]pyridine
CID 167670457
3-(difluoromethoxy)-2-(2-ethyl-5-methylimidazol-1-yl)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine
CID 159762106
2-(2,4-diethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
CID 153296428
5-chloro-1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)-2-pyridinyl]-2-ethyl-N-[[(1S,2R,4R)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]imidazole-4-carboxamide
CID 167578458
carbon dioxide;5-(2,5-diethyl-4-methylpyrazol-3-yl)-4-(difluoromethoxy)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyridine
CID 158092939
carbon dioxide;5-(2,5-diethyl-4-methylpyrazol-3-yl)-4-(difluoromethoxy)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]pyridine
CID 158092938
1-[3-(difluoromethoxy)-5-(4,4,4-trifluorobutyl)-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide
CID 146286742
5-chloro-1-[3-(difluoromethoxy)-5-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-2-ethylimidazole-4-carboxamide
CID 146286704
5-bromo-3-(difluoromethoxy)-2-(4-ethyl-2-methylimidazol-1-yl)pyridine;carbon dioxide
CID 159475760
carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane
CID 157148319
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate
CID 146287485

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide?
The IUPAC name of 2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide (CID 159094098) is 2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide.
What is the SMILES notation for 2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide?
The canonical SMILES for 2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide is CCc1nc(C(C)(C)C)c(C)n1-c1ncc(CC(C)C(F)(F)F)cc1OC(F)F.O=C=O.
What is the InChIKey of 2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide?
The InChIKey is KCLBAIDOROEDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F5N3O.CO2/c1-7-15-27-16(19(4,5)6)12(3)28(15)17-14(29-18(21)22)9-13(10-26-17)8-11(2)20(23,24)25;2-1-3/h9-11,18H,7-8H2,1-6H3;.
What are the key properties of 2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide?
2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide has a molecular weight of 463.45 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-ethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2-methylpropyl)pyridine;carbon dioxide is sourced from PubChem (CID 159094098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).