7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol

C23H16Cl2F3N3O — CID 58542841

IUPAC7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESCc1cc(NC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc3cccnc3c2O)ncc1Cl
InChIInChI=1S/C23H16Cl2F3N3O/c1-12-9-19(30-11-18(12)25)31-20(14-5-7-17(24)16(10-14)23(26,27)28)15-6-4-13-3-2-8-29-21(13)22(15)32/h2-11,20,32H,1H3,(H,30,31)
InChIKeyILUCYJHOQHPKEY-UHFFFAOYSA-N
MW478.30 g/mol
LogP7.17
Rot. Bonds4

About 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol

7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (PubChem CID 58542841) has the molecular formula C23H16Cl2F3N3O and a molecular weight of 478.30 g/mol. Its IUPAC name is 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
PubChem CID58542841
Molecular FormulaC23H16Cl2F3N3O
Molecular Weight478.30 g/mol
Exact Mass477.06
IUPAC Name7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESCc1cc(NC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc3cccnc3c2O)ncc1Cl
InChIInChI=1S/C23H16Cl2F3N3O/c1-12-9-19(30-11-18(12)25)31-20(14-5-7-17(24)16(10-14)23(26,27)28)15-6-4-13-3-2-8-29-21(13)22(15)32/h2-11,20,32H,1H3,(H,30,31)
InChIKeyILUCYJHOQHPKEY-UHFFFAOYSA-N
XLogP7.17
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.30
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The IUPAC name of 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (CID 58542841) is 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The canonical SMILES for 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is Cc1cc(NC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc3cccnc3c2O)ncc1Cl.
What is the InChIKey of 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The InChIKey is ILUCYJHOQHPKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3O/c1-12-9-19(30-11-18(12)25)31-20(14-5-7-17(24)16(10-14)23(26,27)28)15-6-4-13-3-2-8-29-21(13)22(15)32/h2-11,20,32H,1H3,(H,30,31).
What are the key properties of 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol has a molecular weight of 478.30 g/mol, XLogP of 7.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is sourced from PubChem (CID 58542841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).