potassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate

C22H16F3KN4O — CID 122604528

IUPACpotassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate
SMILESCc1ccnc(N[C@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2[O-])n1.[K+]
InChIInChI=1S/C22H17F3N4O.K/c1-13-10-12-27-21(28-13)29-18(15-4-7-16(8-5-15)22(23,24)25)17-9-6-14-3-2-11-26-19(14)20(17)30;/h2-12,18,30H,1H3,(H,27,28,29);/q;+1/p-1/t18-;/m1./s1
InChIKeyBXGFWFHYLHZRMP-GMUIIQOCSA-M
MW448.49 g/mol
LogP1.63
Rot. Bonds4

About potassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate

potassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate (PubChem CID 122604528) has the molecular formula C22H16F3KN4O and a molecular weight of 448.49 g/mol. Its IUPAC name is potassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate.

Molecular Properties

Compound Namepotassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate
PubChem CID122604528
Molecular FormulaC22H16F3KN4O
Molecular Weight448.49 g/mol
Exact Mass448.09
IUPAC Namepotassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate
SMILESCc1ccnc(N[C@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2[O-])n1.[K+]
InChIInChI=1S/C22H17F3N4O.K/c1-13-10-12-27-21(28-13)29-18(15-4-7-16(8-5-15)22(23,24)25)17-9-6-14-3-2-11-26-19(14)20(17)30;/h2-12,18,30H,1H3,(H,27,28,29);/q;+1/p-1/t18-;/m1./s1
InChIKeyBXGFWFHYLHZRMP-GMUIIQOCSA-M
XLogP1.63
TPSA73.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of potassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate?
The IUPAC name of potassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate (CID 122604528) is potassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate.
What is the SMILES notation for potassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate?
The canonical SMILES for potassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate is Cc1ccnc(N[C@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2[O-])n1.[K+].
What is the InChIKey of potassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate?
The InChIKey is BXGFWFHYLHZRMP-GMUIIQOCSA-M. The full InChI is InChI=1S/C22H17F3N4O.K/c1-13-10-12-27-21(28-13)29-18(15-4-7-16(8-5-15)22(23,24)25)17-9-6-14-3-2-11-26-19(14)20(17)30;/h2-12,18,30H,1H3,(H,27,28,29);/q;+1/p-1/t18-;/m1./s1.
What are the key properties of potassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate?
potassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate has a molecular weight of 448.49 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate is sourced from PubChem (CID 122604528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).