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

C22H15ClF3N3O — CID 67987447

IUPAC7-[[(5-chloro-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESOc1c(C(Nc2ccc(Cl)cn2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12
InChIInChI=1S/C22H15ClF3N3O/c23-16-8-10-18(28-12-16)29-19(14-3-6-15(7-4-14)22(24,25)26)17-9-5-13-2-1-11-27-20(13)21(17)30/h1-12,19,30H,(H,28,29)
InChIKeyQUZWUSZETMJLKQ-UHFFFAOYSA-N
MW429.83 g/mol
LogP6.21
Rot. Bonds4

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

7-[[(5-chloro-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (PubChem CID 67987447) has the molecular formula C22H15ClF3N3O and a molecular weight of 429.83 g/mol. Its IUPAC name is 7-[[(5-chloro-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[(5-chloro-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
PubChem CID67987447
Molecular FormulaC22H15ClF3N3O
Molecular Weight429.83 g/mol
Exact Mass429.09
IUPAC Name7-[[(5-chloro-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESOc1c(C(Nc2ccc(Cl)cn2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12
InChIInChI=1S/C22H15ClF3N3O/c23-16-8-10-18(28-12-16)29-19(14-3-6-15(7-4-14)22(24,25)26)17-9-5-13-2-1-11-27-20(13)21(17)30/h1-12,19,30H,(H,28,29)
InChIKeyQUZWUSZETMJLKQ-UHFFFAOYSA-N
XLogP6.21
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.83
LogP ≤ 56.21
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-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The IUPAC name of 7-[[(5-chloro-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (CID 67987447) is 7-[[(5-chloro-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[[(5-chloro-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The canonical SMILES for 7-[[(5-chloro-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is Oc1c(C(Nc2ccc(Cl)cn2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12.
What is the InChIKey of 7-[[(5-chloro-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The InChIKey is QUZWUSZETMJLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O/c23-16-8-10-18(28-12-16)29-19(14-3-6-15(7-4-14)22(24,25)26)17-9-5-13-2-1-11-27-20(13)21(17)30/h1-12,19,30H,(H,28,29).
What are the key properties of 7-[[(5-chloro-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
7-[[(5-chloro-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol has a molecular weight of 429.83 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(5-chloro-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is sourced from PubChem (CID 67987447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).