2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid

C27H27F4N5O4 — CID 166224909

IUPAC2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cc(-c2noc(C3CCN(c4ccc5cccc(O)c5n4)CC3)n2)ccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26FN5O2.C2HF3O2/c1-30(2)15-19-14-18(6-8-20(19)26)24-28-25(33-29-24)17-10-12-31(13-11-17)22-9-7-16-4-3-5-21(32)23(16)27-22;3-2(4,5)1(6)7/h3-9,14,17,32H,10-13,15H2,1-2H3;(H,6,7)
InChIKeyBLMSDPRTAPCIMF-UHFFFAOYSA-N
MW561.54 g/mol
LogP5.21
Rot. Bonds5

About 2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid

2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid (PubChem CID 166224909) has the molecular formula C27H27F4N5O4 and a molecular weight of 561.54 g/mol. Its IUPAC name is 2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid
PubChem CID166224909
Molecular FormulaC27H27F4N5O4
Molecular Weight561.54 g/mol
Exact Mass561.20
IUPAC Name2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cc(-c2noc(C3CCN(c4ccc5cccc(O)c5n4)CC3)n2)ccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26FN5O2.C2HF3O2/c1-30(2)15-19-14-18(6-8-20(19)26)24-28-25(33-29-24)17-10-12-31(13-11-17)22-9-7-16-4-3-5-21(32)23(16)27-22;3-2(4,5)1(6)7/h3-9,14,17,32H,10-13,15H2,1-2H3;(H,6,7)
InChIKeyBLMSDPRTAPCIMF-UHFFFAOYSA-N
XLogP5.21
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.54
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[1-(8-Methoxy-2-quinolyl)-4-piperidyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 166456434
5-[1-(8-Methoxy-2-quinolyl)-4-piperidyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 166456440
5-[1-(8-Methoxy-2-quinolyl)-4-piperidyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 166456470
2-Fluoro-4-[6-fluoro-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]quinazolin-8-yl]phenol
CID 140228465
(3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid
CID 156880389
5-[1-(8-Methoxyquinolin-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 166456433
5-[1-(8-Methoxyquinolin-2-yl)piperidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 166456460
3-[3,5-Bis(trifluoromethyl)phenyl]-5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-1,2,4-oxadiazole
CID 166456468
5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole
CID 166456528
(3R)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid
CID 168754332
2-{[[(5-Cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}quinolin-8-ol
CID 56705838
4-[5-[1-(8-Methoxy-2-quinolyl)-4-piperidyl]-1,2,4-oxadiazol-3-yl]phenol
CID 166456502

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid (CID 166224909) is 2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid is CN(C)Cc1cc(-c2noc(C3CCN(c4ccc5cccc(O)c5n4)CC3)n2)ccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid?
The InChIKey is BLMSDPRTAPCIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2.C2HF3O2/c1-30(2)15-19-14-18(6-8-20(19)26)24-28-25(33-29-24)17-10-12-31(13-11-17)22-9-7-16-4-3-5-21(32)23(16)27-22;3-2(4,5)1(6)7/h3-9,14,17,32H,10-13,15H2,1-2H3;(H,6,7).
What are the key properties of 2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid?
2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid has a molecular weight of 561.54 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-[(dimethylamino)methyl]-4-fluorophenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]quinolin-8-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166224909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).