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

C22H17F3N4O — CID 122604519

IUPAC7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESCc1ccnc(N[C@H](c2ccccc2C(F)(F)F)c2ccc3cccnc3c2O)n1
InChIInChI=1S/C22H17F3N4O/c1-13-10-12-27-21(28-13)29-19(15-6-2-3-7-17(15)22(23,24)25)16-9-8-14-5-4-11-26-18(14)20(16)30/h2-12,19,30H,1H3,(H,27,28,29)/t19-/m1/s1
InChIKeyUWIFWPHLRFHAFW-LJQANCHMSA-N
MW410.40 g/mol
LogP5.26
Rot. Bonds4

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

7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (PubChem CID 122604519) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
PubChem CID122604519
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESCc1ccnc(N[C@H](c2ccccc2C(F)(F)F)c2ccc3cccnc3c2O)n1
InChIInChI=1S/C22H17F3N4O/c1-13-10-12-27-21(28-13)29-19(15-6-2-3-7-17(15)22(23,24)25)16-9-8-14-5-4-11-26-18(14)20(16)30/h2-12,19,30H,1H3,(H,27,28,29)/t19-/m1/s1
InChIKeyUWIFWPHLRFHAFW-LJQANCHMSA-N
XLogP5.26
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The IUPAC name of 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (CID 122604519) is 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The canonical SMILES for 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is Cc1ccnc(N[C@H](c2ccccc2C(F)(F)F)c2ccc3cccnc3c2O)n1.
What is the InChIKey of 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The InChIKey is UWIFWPHLRFHAFW-LJQANCHMSA-N. The full InChI is InChI=1S/C22H17F3N4O/c1-13-10-12-27-21(28-13)29-19(15-6-2-3-7-17(15)22(23,24)25)16-9-8-14-5-4-11-26-18(14)20(16)30/h2-12,19,30H,1H3,(H,27,28,29)/t19-/m1/s1.
What are the key properties of 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol has a molecular weight of 410.40 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is sourced from PubChem (CID 122604519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).