1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline

C23H22F3N5O — CID 135325085

IUPAC1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline
SMILESCc1cc(Cc2nc3cnc4ccc(C(F)(F)F)cc4c3n2[C@@H]2CCO[C@H](C)C2)ncn1
InChIInChI=1S/C23H22F3N5O/c1-13-7-16(29-12-28-13)10-21-30-20-11-27-19-4-3-15(23(24,25)26)9-18(19)22(20)31(21)17-5-6-32-14(2)8-17/h3-4,7,9,11-12,14,17H,5-6,8,10H2,1-2H3/t14-,17-/m1/s1
InChIKeySSMBIZVRZOOHFM-RHSMWYFYSA-N
MW441.46 g/mol
LogP5.03
Rot. Bonds3

About 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline

1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline (PubChem CID 135325085) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline
PubChem CID135325085
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline
SMILESCc1cc(Cc2nc3cnc4ccc(C(F)(F)F)cc4c3n2[C@@H]2CCO[C@H](C)C2)ncn1
InChIInChI=1S/C23H22F3N5O/c1-13-7-16(29-12-28-13)10-21-30-20-11-27-19-4-3-15(23(24,25)26)9-18(19)22(20)31(21)17-5-6-32-14(2)8-17/h3-4,7,9,11-12,14,17H,5-6,8,10H2,1-2H3/t14-,17-/m1/s1
InChIKeySSMBIZVRZOOHFM-RHSMWYFYSA-N
XLogP5.03
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline?
The IUPAC name of 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline (CID 135325085) is 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline.
What is the SMILES notation for 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline?
The canonical SMILES for 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline is Cc1cc(Cc2nc3cnc4ccc(C(F)(F)F)cc4c3n2[C@@H]2CCO[C@H](C)C2)ncn1.
What is the InChIKey of 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline?
The InChIKey is SSMBIZVRZOOHFM-RHSMWYFYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-13-7-16(29-12-28-13)10-21-30-20-11-27-19-4-3-15(23(24,25)26)9-18(19)22(20)31(21)17-5-6-32-14(2)8-17/h3-4,7,9,11-12,14,17H,5-6,8,10H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline?
1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline has a molecular weight of 441.46 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-methyloxan-4-yl]-2-[(6-methylpyrimidin-4-yl)methyl]-8-(trifluoromethyl)imidazo[4,5-c]quinoline is sourced from PubChem (CID 135325085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).