acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide

C133H136BrClF4N4O21 — CID 158090639

About acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide

acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide (PubChem CID 158090639) has the molecular formula C133H136BrClF4N4O21 and a molecular weight of 2317.91 g/mol. Its IUPAC name is acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide.

Molecular Properties

• Compound Name: acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide
• PubChem CID: 158090639
• Molecular Formula: C133H136BrClF4N4O21
• Molecular Weight: 2317.91 g/mol
• Exact Mass: 2314.85
• IUPAC Name: acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide
• SMILES: Br.C=C(C(=O)c1cccc(OC)c1)C(C(=C)C(=O)c1cccc(OC)c1)c1cccc(F)c1C.CC#N.CCc1ccccc1.COC(=O)Cl.COC(=O)N1C[C@H](C(=O)c2cccc(OC)c2)C(c2cccc(F)c2C)[C@H](C(=O)c2cccc(OC)c2)C1.COc1cccc(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H](C(=O)c3cccc(OC)c3)C2c2cccc(F)c2C)c1.COc1cccc(C(=O)[C@H]2CNC[C@@H](C(=O)c3cccc(OC)c3)C2c2cccc(F)c2C)c1.O
• InChI: InChI=1S/C35H34FNO4.C30H30FNO6.C28H28FNO4.C28H25FO4.C8H10.C2H3ClO2.C2H3N.BrH.H2O/c1-23-29(16-9-17-32(23)36)33-30(34(38)25-12-7-14-27(18-25)40-2)21-37(20-24-10-5-4-6-11-24)22-31(33)35(39)26-13-8-15-28(19-26)41-3;1-18-23(12-7-13-26(18)31)27-24(28(33)19-8-5-10-21(14-19)36-2)16-32(30(35)38-4)17-25(27)29(34)20-9-6-11-22(15-20)37-3;1-17-22(11-6-12-25(17)29)26-23(27(31)18-7-4-9-20(13-18)33-2)15-30-16-24(26)28(32)19-8-5-10-21(14-19)34-3;1-17-24(13-8-14-25(17)29)26(18(2)27(30)20-9-6-11-22(15-20)32-4)19(3)28(31)21-10-7-12-23(16-21)33-5;1-2-8-6-4-3-5-7-8;1-5-2(3)4;1-2-3;;/h4-19,30-31,33H,20-22H2,1-3H3;5-15,24-25,27H,16-17H2,1-4H3;4-14,23-24,26,30H,15-16H2,1-3H3;6-16,26H,2-3H2,1,4-5H3;3-7H,2H2,1H3;1H3;1H3;1H;1H2/t30-,31+,33?;24-,25+,27?;23-,24+,26?
• InChIKey: UJTAMLCPSPAZDC-PNMJWWCYSA-N
• XLogP: 26.54
• TPSA: 336.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2317.91
LogP ≤ 5	26.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide?

The IUPAC name of acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide (CID 158090639) is acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide.

What is the SMILES notation for acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide?

The canonical SMILES for acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide is Br.C=C(C(=O)c1cccc(OC)c1)C(C(=C)C(=O)c1cccc(OC)c1)c1cccc(F)c1C.CC#N.CCc1ccccc1.COC(=O)Cl.COC(=O)N1C[C@H](C(=O)c2cccc(OC)c2)C(c2cccc(F)c2C)[C@H](C(=O)c2cccc(OC)c2)C1.COc1cccc(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H](C(=O)c3cccc(OC)c3)C2c2cccc(F)c2C)c1.COc1cccc(C(=O)[C@H]2CNC[C@@H](C(=O)c3cccc(OC)c3)C2c2cccc(F)c2C)c1.O.

What is the InChIKey of acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide?

The InChIKey is UJTAMLCPSPAZDC-PNMJWWCYSA-N. The full InChI is InChI=1S/C35H34FNO4.C30H30FNO6.C28H28FNO4.C28H25FO4.C8H10.C2H3ClO2.C2H3N.BrH.H2O/c1-23-29(16-9-17-32(23)36)33-30(34(38)25-12-7-14-27(18-25)40-2)21-37(20-24-10-5-4-6-11-24)22-31(33)35(39)26-13-8-15-28(19-26)41-3;1-18-23(12-7-13-26(18)31)27-24(28(33)19-8-5-10-21(14-19)36-2)16-32(30(35)38-4)17-25(27)29(34)20-9-6-11-22(15-20)37-3;1-17-22(11-6-12-25(17)29)26-23(27(31)18-7-4-9-20(13-18)33-2)15-30-16-24(26)28(32)19-8-5-10-21(14-19)34-3;1-17-24(13-8-14-25(17)29)26(18(2)27(30)20-9-6-11-22(15-20)32-4)19(3)28(31)21-10-7-12-23(16-21)33-5;1-2-8-6-4-3-5-7-8;1-5-2(3)4;1-2-3;;/h4-19,30-31,33H,20-22H2,1-3H3;5-15,24-25,27H,16-17H2,1-4H3;4-14,23-24,26,30H,15-16H2,1-3H3;6-16,26H,2-3H2,1,4-5H3;3-7H,2H2,1H3;1H3;1H3;1H;1H2/t30-,31+,33?;24-,25+,27?;23-,24+,26?;;;;;;.

What are the key properties of acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide?

acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide has a molecular weight of 2317.91 g/mol, XLogP of 26.54, 33 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;[(3R,5S)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;ethylbenzene;3-(3-fluoro-2-methylphenyl)-1,5-bis(3-methoxyphenyl)-2,4-dimethylidenepentane-1,5-dione;[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-(3-methoxyphenyl)methanone;methyl carbonochloridate;methyl (3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidine-1-carboxylate;hydrate;hydrobromide is sourced from PubChem (CID 158090639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).