3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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

C148H152F12N18O20 — CID 158330552

About 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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 158330552) has the molecular formula C148H152F12N18O20 and a molecular weight of 2730.93 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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: 158330552
• Molecular Formula: C148H152F12N18O20
• Molecular Weight: 2730.93 g/mol
• Exact Mass: 2729.12
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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: CC(F)(F)c1cccc(C(=O)[C@@H]2CCCN(C(=O)CCc3ccc4c(c3)OCO4)C2)c1.CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(OCc2nccn2C)cc1.O=C(COC(=O)C1(O)CCCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(Cc1nnc(-c2ccccc2)o1)N1CCc2ccccc2C1.O=C([C@@H]1CCN(c2ccccc2)C1=O)N1CCC(OCc2ccccn2)CC1.O=C(c1cc(-c2ccccc2F)no1)N1CCN(c2ccccc2)CC1.OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2nc(COc3ccccc3)no2)CC1
• InChI: InChI=1S/C24H25F2NO4.C22H22F3N3O3.C22H25N3O3.C21H20F3N3O2.C20H25F3N2O4.C20H18FN3O2.C19H17N3O2/c1-24(25,26)19-6-2-4-17(13-19)23(29)18-5-3-11-27(14-18)22(28)10-8-16-7-9-20-21(12-16)31-15-30-20;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;1-26-12-11-25-19(26)14-29-18-9-5-16(6-10-18)20(28)27(2)13-15-3-7-17(8-4-15)21(22,23)24;21-20(22,23)15-5-4-6-16(13-15)24-9-11-25(12-10-24)17(26)14-29-18(27)19(28)7-2-1-3-8-19;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;23-18(22-11-10-14-6-4-5-9-16(14)13-22)12-17-20-21-19(24-17)15-7-2-1-3-8-15/h2,4,6-7,9,12-13,18H,3,5,8,10-11,14-15H2,1H3;1-8,13,29H,9-12,14-15H2;1-8,12,19-20H,9-11,13-16H2;3-12H,13-14H2,1-2H3;4-6,13,28H,1-3,7-12,14H2;1-9,14H,10-13H2;1-9H,10-13H2/t18-;;20-;;;;/m1.0..../s1
• InChIKey: GPYKJQSZWCKOPP-TWCXJYPHSA-N
• XLogP: 24.56
• TPSA: 416.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2730.93
LogP ≤ 5	24.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

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-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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 158330552) is 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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 CC(F)(F)c1cccc(C(=O)[C@@H]2CCCN(C(=O)CCc3ccc4c(c3)OCO4)C2)c1.CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(OCc2nccn2C)cc1.O=C(COC(=O)C1(O)CCCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(Cc1nnc(-c2ccccc2)o1)N1CCc2ccccc2C1.O=C([C@@H]1CCN(c2ccccc2)C1=O)N1CCC(OCc2ccccn2)CC1.O=C(c1cc(-c2ccccc2F)no1)N1CCN(c2ccccc2)CC1.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-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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 GPYKJQSZWCKOPP-TWCXJYPHSA-N. The full InChI is InChI=1S/C24H25F2NO4.C22H22F3N3O3.C22H25N3O3.C21H20F3N3O2.C20H25F3N2O4.C20H18FN3O2.C19H17N3O2/c1-24(25,26)19-6-2-4-17(13-19)23(29)18-5-3-11-27(14-18)22(28)10-8-16-7-9-20-21(12-16)31-15-30-20;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;1-26-12-11-25-19(26)14-29-18-9-5-16(6-10-18)20(28)27(2)13-15-3-7-17(8-4-15)21(22,23)24;21-20(22,23)15-5-4-6-16(13-15)24-9-11-25(12-10-24)17(26)14-29-18(27)19(28)7-2-1-3-8-19;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;23-18(22-11-10-14-6-4-5-9-16(14)13-22)12-17-20-21-19(24-17)15-7-2-1-3-8-15/h2,4,6-7,9,12-13,18H,3,5,8,10-11,14-15H2,1H3;1-8,13,29H,9-12,14-15H2;1-8,12,19-20H,9-11,13-16H2;3-12H,13-14H2,1-2H3;4-6,13,28H,1-3,7-12,14H2;1-9,14H,10-13H2;1-9H,10-13H2/t18-;;20-;;;;/m1.0..../s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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 2730.93 g/mol, XLogP of 24.56, 33 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(1,1-difluoroethyl)benzoyl]piperidin-1-yl]propan-1-one;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;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 158330552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).