carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile

C18H19F3N4O3 — CID 158972716

IUPACcarbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile
SMILESCCc1nc(CC)n(-c2ncc(CCC(F)(F)F)cc2OC)c1C#N.O=C=O
InChIInChI=1S/C17H19F3N4O.CO2/c1-4-12-13(9-21)24(15(5-2)23-12)16-14(25-3)8-11(10-22-16)6-7-17(18,19)20;2-1-3/h8,10H,4-7H2,1-3H3;
InChIKeyJOABYUXSISTGFJ-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.18
Rot. Bonds6

About carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile

carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile (PubChem CID 158972716) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Namecarbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile
PubChem CID158972716
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Namecarbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile
SMILESCCc1nc(CC)n(-c2ncc(CCC(F)(F)F)cc2OC)c1C#N.O=C=O
InChIInChI=1S/C17H19F3N4O.CO2/c1-4-12-13(9-21)24(15(5-2)23-12)16-14(25-3)8-11(10-22-16)6-7-17(18,19)20;2-1-3/h8,10H,4-7H2,1-3H3;
InChIKeyJOABYUXSISTGFJ-UHFFFAOYSA-N
XLogP3.18
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile?
The IUPAC name of carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile (CID 158972716) is carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile.
What is the SMILES notation for carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile?
The canonical SMILES for carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile is CCc1nc(CC)n(-c2ncc(CCC(F)(F)F)cc2OC)c1C#N.O=C=O.
What is the InChIKey of carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile?
The InChIKey is JOABYUXSISTGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O.CO2/c1-4-12-13(9-21)24(15(5-2)23-12)16-14(25-3)8-11(10-22-16)6-7-17(18,19)20;2-1-3/h8,10H,4-7H2,1-3H3;.
What are the key properties of carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile?
carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile has a molecular weight of 396.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile is sourced from PubChem (CID 158972716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).