2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol

C22H17F3N2OS — CID 59804022

IUPAC2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol
SMILESOc1ccc2nc(-c3ccsc3)c(CNCc3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C22H17F3N2OS/c23-22(24,25)18-3-1-14(2-4-18)11-26-12-17-9-16-10-19(28)5-6-20(16)27-21(17)15-7-8-29-13-15/h1-10,13,26,28H,11-12H2
InChIKeyUQGPFYDHZAIPAH-UHFFFAOYSA-N
MW414.45 g/mol
LogP5.98
Rot. Bonds5

About 2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol

2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol (PubChem CID 59804022) has the molecular formula C22H17F3N2OS and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol.

Molecular Properties

Compound Name2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol
PubChem CID59804022
Molecular FormulaC22H17F3N2OS
Molecular Weight414.45 g/mol
Exact Mass414.10
IUPAC Name2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol
SMILESOc1ccc2nc(-c3ccsc3)c(CNCc3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C22H17F3N2OS/c23-22(24,25)18-3-1-14(2-4-18)11-26-12-17-9-16-10-19(28)5-6-20(16)27-21(17)15-7-8-29-13-15/h1-10,13,26,28H,11-12H2
InChIKeyUQGPFYDHZAIPAH-UHFFFAOYSA-N
XLogP5.98
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol?
The IUPAC name of 2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol (CID 59804022) is 2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol.
What is the SMILES notation for 2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol?
The canonical SMILES for 2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol is Oc1ccc2nc(-c3ccsc3)c(CNCc3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol?
The InChIKey is UQGPFYDHZAIPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2OS/c23-22(24,25)18-3-1-14(2-4-18)11-26-12-17-9-16-10-19(28)5-6-20(16)27-21(17)15-7-8-29-13-15/h1-10,13,26,28H,11-12H2.
What are the key properties of 2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol?
2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol has a molecular weight of 414.45 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-yl-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]quinolin-6-ol is sourced from PubChem (CID 59804022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).