carbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine

C24H24F3N3O3 — CID 176547263

IUPACcarbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
SMILESCc1ccc(OCC2CCC(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1.O=C=O
InChIInChI=1S/C23H24F3N3O.CO2/c1-15-2-9-19(10-3-15)30-14-16-4-6-17(7-5-16)20-11-8-18(12-27-20)22-28-13-21(29-22)23(24,25)26;2-1-3/h2-3,8-13,16-17H,4-7,14H2,1H3,(H,28,29);
InChIKeyAGOKPFFEAUIMBM-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.57
Rot. Bonds5

About carbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine

carbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine (PubChem CID 176547263) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is carbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine.

Molecular Properties

Compound Namecarbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
PubChem CID176547263
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Namecarbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
SMILESCc1ccc(OCC2CCC(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1.O=C=O
InChIInChI=1S/C23H24F3N3O.CO2/c1-15-2-9-19(10-3-15)30-14-16-4-6-17(7-5-16)20-11-8-18(12-27-20)22-28-13-21(29-22)23(24,25)26;2-1-3/h2-3,8-13,16-17H,4-7,14H2,1H3,(H,28,29);
InChIKeyAGOKPFFEAUIMBM-UHFFFAOYSA-N
XLogP5.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine?
The IUPAC name of carbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine (CID 176547263) is carbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine.
What is the SMILES notation for carbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine?
The canonical SMILES for carbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine is Cc1ccc(OCC2CCC(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine?
The InChIKey is AGOKPFFEAUIMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O.CO2/c1-15-2-9-19(10-3-15)30-14-16-4-6-17(7-5-16)20-11-8-18(12-27-20)22-28-13-21(29-22)23(24,25)26;2-1-3/h2-3,8-13,16-17H,4-7,14H2,1H3,(H,28,29);.
What are the key properties of carbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine?
carbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine has a molecular weight of 459.47 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[4-[(4-methylphenoxy)methyl]cyclohexyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine is sourced from PubChem (CID 176547263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).