3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one

C129H137F10N21O12S+2 — CID 159346856

About 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one (PubChem CID 159346856) has the molecular formula C129H137F10N21O12S+2 and a molecular weight of 2395.70 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
• PubChem CID: 159346856
• Molecular Formula: C129H137F10N21O12S+2
• Molecular Weight: 2395.70 g/mol
• Exact Mass: 2394.03
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
• SMILES: C=S1(=O)CCN(c2cc(NC(=O)[C@H]3CC(=O)N(c4ccc(CCCC)cc4)C3)ccc2F)CC1.CN(CC[n+]1cc[nH]c1)c1ccc(-c2nc(-c3ccccc3F)no2)cn1.Cc1nc(C[NH2+]C2CCN(c3cccc(-c4ccc(F)cc4)c3)CC2)n[nH]1.Cn1cc(CCC(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cn1.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
• InChI: InChI=1S/C26H32FN3O3S.C23H22F3NO4.C21H24FN5.C20H22F3N3O2.C20H18FN3O2.C19H17FN6O/c1-3-4-5-19-6-9-22(10-7-19)30-18-20(16-25(30)31)26(32)28-21-8-11-23(27)24(17-21)29-12-14-34(2,33)15-13-29;24-23(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;1-15-24-21(26-25-15)14-23-19-9-11-27(12-10-19)20-4-2-3-17(13-20)16-5-7-18(22)8-6-16;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/h6-11,17,20H,2-5,12-16,18H2,1H3,(H,28,32);1,3,5-6,8,11-12,17H,2,4,7,9-10,13-14H2;2-8,13,19,23H,9-12,14H2,1H3,(H,24,25,26);2,4,6,10-12,16H,3,5,7-9,13H2,1H3;1-9,14H,10-13H2;2-9,12-13H,10-11H2,1H3/p+2/t20-;17-;;16-;;/m01.0../s1
• InChIKey: LGVGKOUAKSGVSF-QHVBJZOUSA-P
• XLogP: 20.46
• TPSA: 366.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2395.70
LogP ≤ 5	20.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one (CID 159346856) is 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-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;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one is C=S1(=O)CCN(c2cc(NC(=O)[C@H]3CC(=O)N(c4ccc(CCCC)cc4)C3)ccc2F)CC1.CN(CC[n+]1cc[nH]c1)c1ccc(-c2nc(-c3ccccc3F)no2)cn1.Cc1nc(C[NH2+]C2CCN(c3cccc(-c4ccc(F)cc4)c3)CC2)n[nH]1.Cn1cc(CCC(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cn1.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.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one?

The InChIKey is LGVGKOUAKSGVSF-QHVBJZOUSA-P. The full InChI is InChI=1S/C26H32FN3O3S.C23H22F3NO4.C21H24FN5.C20H22F3N3O2.C20H18FN3O2.C19H17FN6O/c1-3-4-5-19-6-9-22(10-7-19)30-18-20(16-25(30)31)26(32)28-21-8-11-23(27)24(17-21)29-12-14-34(2,33)15-13-29;24-23(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;1-15-24-21(26-25-15)14-23-19-9-11-27(12-10-19)20-4-2-3-17(13-20)16-5-7-18(22)8-6-16;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/h6-11,17,20H,2-5,12-16,18H2,1H3,(H,28,32);1,3,5-6,8,11-12,17H,2,4,7,9-10,13-14H2;2-8,13,19,23H,9-12,14H2,1H3,(H,24,25,26);2,4,6,10-12,16H,3,5,7-9,13H2,1H3;1-9,14H,10-13H2;2-9,12-13H,10-11H2,1H3/p+2/t20-;17-;;16-;;/m01.0../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;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one?

3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one has a molecular weight of 2395.70 g/mol, XLogP of 20.46, 31 rotatable bonds, 4 hydrogen bond donors, and 24 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;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 159346856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).