tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)

C70H72F10N12O7 — CID 159015490

IUPACtris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1CCC(C2c3c(F)cccc3-c3cncn32)CC1.CC(=O)N1CCC(C2c3c(F)cccc3-c3cncn32)CC1.CC(=O)N1CCC(C2c3c(F)cccc3-c3cncn32)CC1.Fc1cccc2c1C(C1CCNCC1)n1cncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/3C17H18FN3O.C15H16FN3.2C2HF3O2/c3*1-11(22)20-7-5-12(6-8-20)17-16-13(3-2-4-14(16)18)15-9-19-10-21(15)17;16-12-3-1-2-11-13-8-18-9-19(13)15(14(11)12)10-4-6-17-7-5-10;2*3-2(4,5)1(6)7/h3*2-4,9-10,12,17H,5-8H2,1H3;1-3,8-10,15,17H,4-7H2;2*(H,6,7)
InChIKeyNWWXAAHFJXCLMF-UHFFFAOYSA-N
MW1383.40 g/mol
LogP12.41
Rot. Bonds4

About tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)

tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159015490) has the molecular formula C70H72F10N12O7 and a molecular weight of 1383.40 g/mol. Its IUPAC name is tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nametris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
PubChem CID159015490
Molecular FormulaC70H72F10N12O7
Molecular Weight1383.40 g/mol
Exact Mass1382.55
IUPAC Nametris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1CCC(C2c3c(F)cccc3-c3cncn32)CC1.CC(=O)N1CCC(C2c3c(F)cccc3-c3cncn32)CC1.CC(=O)N1CCC(C2c3c(F)cccc3-c3cncn32)CC1.Fc1cccc2c1C(C1CCNCC1)n1cncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/3C17H18FN3O.C15H16FN3.2C2HF3O2/c3*1-11(22)20-7-5-12(6-8-20)17-16-13(3-2-4-14(16)18)15-9-19-10-21(15)17;16-12-3-1-2-11-13-8-18-9-19(13)15(14(11)12)10-4-6-17-7-5-10;2*3-2(4,5)1(6)7/h3*2-4,9-10,12,17H,5-8H2,1H3;1-3,8-10,15,17H,4-7H2;2*(H,6,7)
InChIKeyNWWXAAHFJXCLMF-UHFFFAOYSA-N
XLogP12.41
TPSA218.84 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.40
LogP ≤ 512.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

Bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate
CID 88851881
tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 144878207
5-bromo-2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-thiazole;tris(2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-5-phenyl-1,3-thiazole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid)
CID 157576012
2-[(2R,5R)-2-[(2-chloroimidazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(2,4-dimethylimidazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(imidazol-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[2-(trifluoromethyl)imidazol-1-yl]methyl]piperazin-1-yl]ethanone
CID 157670004
3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;tert-butyl 2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 157700670
tris(6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
CID 157849041
(2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde
CID 158232103
2,2-dimethyl-3-phenyl-3-(3-phenylimidazo[1,5-a]pyridin-7-yl)propan-1-amine;2,2-dimethyl-3-phenyl-3-(3-phenylimidazo[1,5-a]pyridin-7-yl)propanoic acid;bis(N-[2,2-dimethyl-3-phenyl-3-(3-phenylimidazo[1,5-a]pyridin-7-yl)propyl]-2,2,2-trifluoroacetamide)
CID 158259551
5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
CID 158385617
2-[2-(ethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(methylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(propan-2-ylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158839078
N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;2,2,2-trifluoroacetic acid
CID 158923965
5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol)
CID 159436966

Frequently Asked Questions

What is the IUPAC name of tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) (CID 159015490) is tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1CCC(C2c3c(F)cccc3-c3cncn32)CC1.CC(=O)N1CCC(C2c3c(F)cccc3-c3cncn32)CC1.CC(=O)N1CCC(C2c3c(F)cccc3-c3cncn32)CC1.Fc1cccc2c1C(C1CCNCC1)n1cncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NWWXAAHFJXCLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H18FN3O.C15H16FN3.2C2HF3O2/c3*1-11(22)20-7-5-12(6-8-20)17-16-13(3-2-4-14(16)18)15-9-19-10-21(15)17;16-12-3-1-2-11-13-8-18-9-19(13)15(14(11)12)10-4-6-17-7-5-10;2*3-2(4,5)1(6)7/h3*2-4,9-10,12,17H,5-8H2,1H3;1-3,8-10,15,17H,4-7H2;2*(H,6,7).
What are the key properties of tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)?
tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1383.40 g/mol, XLogP of 12.41, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159015490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).