3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C21H18F3N3O2 — CID 59652450

IUPAC3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2cccc(CNCc3cccc4cccnc34)c2)=NO1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)20(28)11-18(27-29-20)16-6-1-4-14(10-16)12-25-13-17-7-2-5-15-8-3-9-26-19(15)17/h1-10,25,28H,11-13H2
InChIKeyDZLBHJIXYFEARS-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.90
Rot. Bonds5

About 3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 59652450) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID59652450
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2cccc(CNCc3cccc4cccnc34)c2)=NO1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)20(28)11-18(27-29-20)16-6-1-4-14(10-16)12-25-13-17-7-2-5-15-8-3-9-26-19(15)17/h1-10,25,28H,11-13H2
InChIKeyDZLBHJIXYFEARS-UHFFFAOYSA-N
XLogP3.90
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 59652629
1-benzyl-3-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]urea
CID 59652464
N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide
CID 59652607
3-amino-N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]benzamide
CID 67593914
1-(4-chlorophenyl)-3-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]urea
CID 59652635
N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide
CID 25030251
1-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2-methoxyphenyl)urea
CID 59652452
(5R)-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 690721
3-naphthalen-2-yl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 2742980
2,2,2-trifluoro-N-(quinolin-8-ylmethyl)ethanamine
CID 28608711
N-[(3,5-dichlorophenyl)methyl]-1-quinolin-8-ylmethanamine
CID 78980821
3-[4-[2-(difluoromethyl)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155414238

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 59652450) is 3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is OC1(C(F)(F)F)CC(c2cccc(CNCc3cccc4cccnc34)c2)=NO1.
What is the InChIKey of 3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is DZLBHJIXYFEARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)20(28)11-18(27-29-20)16-6-1-4-14(10-16)12-25-13-17-7-2-5-15-8-3-9-26-19(15)17/h1-10,25,28H,11-13H2.
What are the key properties of 3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 401.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 59652450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).