1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline

C21H21F3N6O — CID 135325094

IUPAC1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline
SMILESC[C@@H]1C[C@H](n2c(Cc3cn(C)nn3)nc3cnc4ccc(C(F)(F)F)cc4c32)CCO1
InChIInChI=1S/C21H21F3N6O/c1-12-7-15(5-6-31-12)30-19(9-14-11-29(2)28-27-14)26-18-10-25-17-4-3-13(21(22,23)24)8-16(17)20(18)30/h3-4,8,10-12,15H,5-7,9H2,1-2H3/t12-,15-/m1/s1
InChIKeyAJDNMIPYMHZCKI-IUODEOHRSA-N
MW430.43 g/mol
LogP4.06
Rot. Bonds3

About 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline

1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline (PubChem CID 135325094) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline
PubChem CID135325094
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline
SMILESC[C@@H]1C[C@H](n2c(Cc3cn(C)nn3)nc3cnc4ccc(C(F)(F)F)cc4c32)CCO1
InChIInChI=1S/C21H21F3N6O/c1-12-7-15(5-6-31-12)30-19(9-14-11-29(2)28-27-14)26-18-10-25-17-4-3-13(21(22,23)24)8-16(17)20(18)30/h3-4,8,10-12,15H,5-7,9H2,1-2H3/t12-,15-/m1/s1
InChIKeyAJDNMIPYMHZCKI-IUODEOHRSA-N
XLogP4.06
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline?
The IUPAC name of 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline (CID 135325094) is 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline.
What is the SMILES notation for 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline?
The canonical SMILES for 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline is C[C@@H]1C[C@H](n2c(Cc3cn(C)nn3)nc3cnc4ccc(C(F)(F)F)cc4c32)CCO1.
What is the InChIKey of 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline?
The InChIKey is AJDNMIPYMHZCKI-IUODEOHRSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-12-7-15(5-6-31-12)30-19(9-14-11-29(2)28-27-14)26-18-10-25-17-4-3-13(21(22,23)24)8-16(17)20(18)30/h3-4,8,10-12,15H,5-7,9H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline?
1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline has a molecular weight of 430.43 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(1-methyltriazol-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline is sourced from PubChem (CID 135325094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).