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

C24H19ClF3N3O — CID 53307496

IUPAC7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol
SMILESCc1ccnc(NC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc3ccc(C)nc3c2O)c1
InChIInChI=1S/C24H19ClF3N3O/c1-13-9-10-29-20(11-13)31-21(16-6-8-19(25)18(12-16)24(26,27)28)17-7-5-15-4-3-14(2)30-22(15)23(17)32/h3-12,21,32H,1-2H3,(H,29,31)
InChIKeyUPBRGMSNFAVZJE-UHFFFAOYSA-N
MW457.88 g/mol
LogP6.83
Rot. Bonds4

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

7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol (PubChem CID 53307496) has the molecular formula C24H19ClF3N3O and a molecular weight of 457.88 g/mol. Its IUPAC name is 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol.

Molecular Properties

Compound Name7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol
PubChem CID53307496
Molecular FormulaC24H19ClF3N3O
Molecular Weight457.88 g/mol
Exact Mass457.12
IUPAC Name7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol
SMILESCc1ccnc(NC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc3ccc(C)nc3c2O)c1
InChIInChI=1S/C24H19ClF3N3O/c1-13-9-10-29-20(11-13)31-21(16-6-8-19(25)18(12-16)24(26,27)28)17-7-5-15-4-3-14(2)30-22(15)23(17)32/h3-12,21,32H,1-2H3,(H,29,31)
InChIKeyUPBRGMSNFAVZJE-UHFFFAOYSA-N
XLogP6.83
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 56.83
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-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol?
The IUPAC name of 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol (CID 53307496) is 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol.
What is the SMILES notation for 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol?
The canonical SMILES for 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol is Cc1ccnc(NC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc3ccc(C)nc3c2O)c1.
What is the InChIKey of 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol?
The InChIKey is UPBRGMSNFAVZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O/c1-13-9-10-29-20(11-13)31-21(16-6-8-19(25)18(12-16)24(26,27)28)17-7-5-15-4-3-14(2)30-22(15)23(17)32/h3-12,21,32H,1-2H3,(H,29,31).
What are the key properties of 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol?
7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol has a molecular weight of 457.88 g/mol, XLogP of 6.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol is sourced from PubChem (CID 53307496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).