3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one

C126H126F11N19O15 — CID 159631426

About 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one

3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 159631426) has the molecular formula C126H126F11N19O15 and a molecular weight of 2355.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 159631426
• Molecular Formula: C126H126F11N19O15
• Molecular Weight: 2355.49 g/mol
• Exact Mass: 2353.95
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• SMILES: CN(CCn1ccnc1)c1ccc(-c2nc(-c3ccccc3F)no2)cn1.Cn1cc(CCC(=O)N2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cn1.O=C([C@@H]1CCN(c2ccccc2)C1=O)N1CCC(OCc2ccccn2)CC1.O=C(c1cc(-c2ccccc2F)no1)N1CCN(c2ccccc2)CC1.O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1.OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2nc(COc3ccccc3)no2)CC1
• InChI: InChI=1S/C23H22F3NO4.C22H22F3N3O3.C22H25N3O3.C20H22F3N3O2.C20H18FN3O2.C19H17FN6O/c24-23(25,26)18-5-1-3-16(12-18)22(29)17-4-2-10-27(13-17)21(28)9-7-15-6-8-19-20(11-15)31-14-30-19;23-22(24,25)17-6-4-5-16(13-17)21(29)9-11-28(12-10-21)14-20-26-19(27-31-20)15-30-18-7-2-1-3-8-18;26-21(20-11-15-25(22(20)27)18-7-2-1-3-8-18)24-13-9-19(10-14-24)28-16-17-6-4-5-12-23-17;1-25-12-14(11-24-25)7-8-18(27)26-9-3-5-16(13-26)19(28)15-4-2-6-17(10-15)20(21,22)23;21-17-9-5-4-8-16(17)18-14-19(26-22-18)20(25)24-12-10-23(11-13-24)15-6-2-1-3-7-15;1-25(10-11-26-9-8-21-13-26)17-7-6-14(12-22-17)19-23-18(24-27-19)15-4-2-3-5-16(15)20/h1,3,5-6,8,11-12,17H,2,4,7,9-10,13-14H2;1-8,13,29H,9-12,14-15H2;1-8,12,19-20H,9-11,13-16H2;2,4,6,10-12,16H,3,5,7-9,13H2,1H3;1-9,14H,10-13H2;2-9,12-13H,10-11H2,1H3/t17-;;20-;16-;;/m1.01../s1
• InChIKey: MPEGRZPUUPUUHD-FHFXQFIJSA-N
• XLogP: 21.49
• TPSA: 367.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2355.49
LogP ≤ 5	21.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one (CID 159631426) is 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one is CN(CCn1ccnc1)c1ccc(-c2nc(-c3ccccc3F)no2)cn1.Cn1cc(CCC(=O)N2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cn1.O=C([C@@H]1CCN(c2ccccc2)C1=O)N1CCC(OCc2ccccn2)CC1.O=C(c1cc(-c2ccccc2F)no1)N1CCN(c2ccccc2)CC1.O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1.OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2nc(COc3ccccc3)no2)CC1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one?

The InChIKey is MPEGRZPUUPUUHD-FHFXQFIJSA-N. The full InChI is InChI=1S/C23H22F3NO4.C22H22F3N3O3.C22H25N3O3.C20H22F3N3O2.C20H18FN3O2.C19H17FN6O/c24-23(25,26)18-5-1-3-16(12-18)22(29)17-4-2-10-27(13-17)21(28)9-7-15-6-8-19-20(11-15)31-14-30-19;23-22(24,25)17-6-4-5-16(13-17)21(29)9-11-28(12-10-21)14-20-26-19(27-31-20)15-30-18-7-2-1-3-8-18;26-21(20-11-15-25(22(20)27)18-7-2-1-3-8-18)24-13-9-19(10-14-24)28-16-17-6-4-5-12-23-17;1-25-12-14(11-24-25)7-8-18(27)26-9-3-5-16(13-26)19(28)15-4-2-6-17(10-15)20(21,22)23;21-17-9-5-4-8-16(17)18-14-19(26-22-18)20(25)24-12-10-23(11-13-24)15-6-2-1-3-7-15;1-25(10-11-26-9-8-21-13-26)17-7-6-14(12-22-17)19-23-18(24-27-19)15-4-2-3-5-16(15)20/h1,3,5-6,8,11-12,17H,2,4,7,9-10,13-14H2;1-8,13,29H,9-12,14-15H2;1-8,12,19-20H,9-11,13-16H2;2,4,6,10-12,16H,3,5,7-9,13H2,1H3;1-9,14H,10-13H2;2-9,12-13H,10-11H2,1H3/t17-;;20-;16-;;/m1.01../s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one?

3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 2355.49 g/mol, XLogP of 21.49, 30 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 159631426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).