7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol

C22H15ClF3N3O — CID 67987457

IUPAC7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol
SMILESOc1c(C(Nc2ccccn2)c2cc(C(F)(F)F)ccc2Cl)ccc2cccnc12
InChIInChI=1S/C22H15ClF3N3O/c23-17-9-7-14(22(24,25)26)12-16(17)20(29-18-5-1-2-10-27-18)15-8-6-13-4-3-11-28-19(13)21(15)30/h1-12,20,30H,(H,27,29)
InChIKeyBDAHESZQWYYCSA-UHFFFAOYSA-N
MW429.83 g/mol
LogP6.21
Rot. Bonds4

About 7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol

7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol (PubChem CID 67987457) has the molecular formula C22H15ClF3N3O and a molecular weight of 429.83 g/mol. Its IUPAC name is 7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol
PubChem CID67987457
Molecular FormulaC22H15ClF3N3O
Molecular Weight429.83 g/mol
Exact Mass429.09
IUPAC Name7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol
SMILESOc1c(C(Nc2ccccn2)c2cc(C(F)(F)F)ccc2Cl)ccc2cccnc12
InChIInChI=1S/C22H15ClF3N3O/c23-17-9-7-14(22(24,25)26)12-16(17)20(29-18-5-1-2-10-27-18)15-8-6-13-4-3-11-28-19(13)21(15)30/h1-12,20,30H,(H,27,29)
InChIKeyBDAHESZQWYYCSA-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-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol?
The IUPAC name of 7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol (CID 67987457) is 7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol.
What is the SMILES notation for 7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol?
The canonical SMILES for 7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol is Oc1c(C(Nc2ccccn2)c2cc(C(F)(F)F)ccc2Cl)ccc2cccnc12.
What is the InChIKey of 7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol?
The InChIKey is BDAHESZQWYYCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O/c23-17-9-7-14(22(24,25)26)12-16(17)20(29-18-5-1-2-10-27-18)15-8-6-13-4-3-11-28-19(13)21(15)30/h1-12,20,30H,(H,27,29).
What are the key properties of 7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol?
7-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)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-[[2-chloro-5-(trifluoromethyl)phenyl]-(pyridin-2-ylamino)methyl]quinolin-8-ol is sourced from PubChem (CID 67987457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).