4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide

C14H18F3N3O — CID 177165345

IUPAC4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCn1cc(C(F)(F)F)nc1C12CCC(C(N)=O)(CC1)CC2
InChIInChI=1S/C14H18F3N3O/c1-20-8-9(14(15,16)17)19-11(20)13-5-2-12(3-6-13,4-7-13)10(18)21/h8H,2-7H2,1H3,(H2,18,21)
InChIKeyMPSONWNXKLGJTO-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.52
Rot. Bonds2

About 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide

4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 177165345) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID177165345
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCn1cc(C(F)(F)F)nc1C12CCC(C(N)=O)(CC1)CC2
InChIInChI=1S/C14H18F3N3O/c1-20-8-9(14(15,16)17)19-11(20)13-5-2-12(3-6-13,4-7-13)10(18)21/h8H,2-7H2,1H3,(H2,18,21)
InChIKeyMPSONWNXKLGJTO-UHFFFAOYSA-N
XLogP2.52
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide (CID 177165345) is 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide is Cn1cc(C(F)(F)F)nc1C12CCC(C(N)=O)(CC1)CC2.
What is the InChIKey of 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is MPSONWNXKLGJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-20-8-9(14(15,16)17)19-11(20)13-5-2-12(3-6-13,4-7-13)10(18)21/h8H,2-7H2,1H3,(H2,18,21).
What are the key properties of 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide?
4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 301.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 177165345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).